# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-19T04:15:38+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The journal of physical chemistry. A') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1501669","25.106","0.007","16.854","0.004","37.347","0.009","90","","92.653","0.003","90","","15786","7","183","","183","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C97 H69 Cl5 N4 O4 Sn -","- C97 H69 Cl5 N4 O4 Sn -","- C776 H552 Cl40 N32 O32 Sn8 -","8","2","","Yokoyama, Atsutoshi; Kojima, Takahiko; Ohkubo, Kei; Shiro, Motoo; Fukuzumi, Shunichi","Formation of a hybrid compound composed of a saddle-distorted Tin(IV)-porphyrin and a Keggin-type heteropolyoxometalate to undergo intramolecular photoinduced electron transfer.","The journal of physical chemistry. A","2011","115","6","986","997","10.1021/jp109863d","","","0.71075","MoKα","","","0.0872","","","","0.1819","","","","","","1.096","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1501670","11.4345","0.0005","12.6971","0.0007","14.1793","0.0008","103.943","0.0019","101.911","0.0019","93.6347","0.0018","1941.03","0.18","181.1","","","","","","","","","","","5","P -1","-P 1","2","","","","- C100 H80 N4 O8 Sn -","- C100 H74 N4 O8 Sn -","- C100 H74 N4 O8 Sn -","1","0.5","","Yokoyama, Atsutoshi; Kojima, Takahiko; Ohkubo, Kei; Shiro, Motoo; Fukuzumi, Shunichi","Formation of a hybrid compound composed of a saddle-distorted Tin(IV)-porphyrin and a Keggin-type heteropolyoxometalate to undergo intramolecular photoinduced electron transfer.","The journal of physical chemistry. A","2011","115","6","986","997","10.1021/jp109863d","","","0.7107","MoKα","","","0.0389","","","","0.0971","","","","","","1.08","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501699","13.5746","0.0006","15.9506","0.0007","15.0855","0.0007","90","","97.841","0.001","90","","3235.8","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C36 H42 N O4 Sb -","- C36 H42 N O4 Sb -","- C144 H168 N4 O16 Sb4 -","4","1","","Fukin, Georgy K.; Baranov, Evgenii V.; Jelsch, Christian; Guillot, Benoît; Poddel'sky, Andrey I.; Cherkasov, Vladimir K.; Abakumov, Gleb A.","Experimental and theoretical investigation of topological and energetic characteristics of Sb complexes reversibly binding molecular oxygen.","The journal of physical chemistry. A","2011","115","29","8271","8281","10.1021/jp201833w","","","0.71073","MoKα","","0.0342","0.0266","","","0.0659","0.0684","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501700","10.0526","0.0002","11.8361","0.0003","14.5638","0.0003","88.56","","82.17","","68.61","","1597.88","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C37 H45 N2 O3 Sb -","- C37 H45 N2 O3 Sb -","- C74 H90 N4 O6 Sb2 -","2","1","","Fukin, Georgy K.; Baranov, Evgenii V.; Jelsch, Christian; Guillot, Benoît; Poddel'sky, Andrey I.; Cherkasov, Vladimir K.; Abakumov, Gleb A.","Experimental and theoretical investigation of topological and energetic characteristics of Sb complexes reversibly binding molecular oxygen.","The journal of physical chemistry. A","2011","115","29","8271","8281","10.1021/jp201833w","","","0.71073","MoKα","","0.0256","0.0227","","","0.0582","0.0608","","","","","","1.076","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501701","9.3149","0.001","26.6012","0.0017","11.3777","0.0016","90","","111.083","0.005","90","","2630.5","0.5","198","1","198","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C46 H58 N8 O6 Si7 -","- C46 H58 N8 O6 Si7 -","- C92 H116 N16 O12 Si14 -","2","0.5","","Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E.","Long, directional interactions in cofacial silicon phthalocyanine oligomers.","The journal of physical chemistry. A","2011","115","45","12474","12485","10.1021/jp2019445","","","0.71073","MoKα","","0.1508","0.0702","","","0.143","0.1708","","","","","","0.998","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501702","13.1488","0.0006","22.8889","0.0011","27.0083","0.0012","90","","99.438","0.001","90","","8018.4","0.6","298","1","298","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C78 H74 N16 O7 Si8 -","- C78 H74 N16 O7 Si8 -","- C312 H296 N64 O28 Si32 -","4","1","","Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E.","Long, directional interactions in cofacial silicon phthalocyanine oligomers.","The journal of physical chemistry. A","2011","115","45","12474","12485","10.1021/jp2019445","","","0.71073","MoKα","","0.1314","0.0529","","","0.119","0.1466","","","","","","0.981","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501703","13.421","0.009","14.371","0.016","14.662","0.014","85.17","0.04","68.66","0.03","83.53","0.04","2614","4","298","1","298","1","","","","","","","","5","P -1","-P 1","2","","","","- C110 H90 N24 O8 Si9 -","- C110 H90 N24 O8 Si9 -","- C110 H90 N24 O8 Si9 -","1","0.5","","Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E.","Long, directional interactions in cofacial silicon phthalocyanine oligomers.","The journal of physical chemistry. A","2011","115","45","12474","12485","10.1021/jp2019445","","","0.71073","MoKα","","0.0824","0.057","","","0.1341","0.1511","","","","","","1.07","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501704","13.6979","0.0009","26.0454","0.0018","36.932","0.003","90","","94.737","0.003","90","","13131.1","1.6","100","1","100","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C149 H114 N32 O9 Si10 -","- C149 H114 N32 O9 Si10 -","- C596 H456 N128 O36 Si40 -","4","1","","Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E.","Long, directional interactions in cofacial silicon phthalocyanine oligomers.","The journal of physical chemistry. A","2011","115","45","12474","12485","10.1021/jp2019445","","","0.71073","MoKα","","0.1","0.0681","","","0.1558","0.1706","","","","","","1.031","","","","has coordinates,has disorder","192777","2020-10-21","18:00:00",""
"1501705","14.214","0.004","20.356","0.005","13.807","0.004","90","","106.48","0.003","90","","3830.8","1.8","90","","90","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C50 H42 N4 O4 -","- C50 H42 N4 O4 -","- C200 H168 N16 O16 -","4","1","","Mutoh, Katsuya; Abe, Jiro","Comprehensive understanding of structure- photosensitivity relationships of photochromic [2.2]paracyclophane-bridged imidazole dimers.","The journal of physical chemistry. A","2011","115","18","4650","4656","10.1021/jp201969q","","","0.71073","MoKα","","0.0495","0.0348","","","0.0808","0.0886","","","","","","1.01","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501706","12.8243","0.0018","13.389","0.0019","15.859","0.002","79.107","0.002","75.49","0.002","63.12","0.001","2342.3","0.6","90","","90","","","","","","","","","5","P -1","-P 1","2","","","","- C52 H44 Cl6 N4 O4 -","- C52 H44 Cl6 N4 O4 -","- C104 H88 Cl12 N8 O8 -","2","1","","Mutoh, Katsuya; Abe, Jiro","Comprehensive understanding of structure- photosensitivity relationships of photochromic [2.2]paracyclophane-bridged imidazole dimers.","The journal of physical chemistry. A","2011","115","18","4650","4656","10.1021/jp201969q","","","0.71073","MoKα","","0.0639","0.0574","","","0.1324","0.137","","","","","","0.958","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501708","11.0859","0.0001","13.0805","0.0001","15.8132","0.0002","90","","90","","90","","2293.06","0.04","183","2","183","2","","","","","","","synthesis as described","5","P b c a","-P 2ac 2ab","61","","","","- C10 H13 N3 O2 S -","- C10 H13 N3 O2 S -","- C80 H104 N24 O16 S8 -","8","1","","Farrugia, Louis J.; Khalaji, Aliakbar Dehno","Evidence for side-chain π-delocalization in a planar substituted benzene: an experimental and theoretical charge density study on 2,5-dimethoxybenzaldehyde thiosemicarbazone.","The journal of physical chemistry. A","2011","115","45","12512","12522","10.1021/jp2026169","","x-ray","0.71073","MoKα","","0.036","0.022","","","","0.024","","","","","","1.394","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501709","16.8233","0.0004","6.6778","0.0002","18.9912","0.0004","90","","101.312","0.002","90","","2092.07","0.09","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H18 Cl2 N4 O11 -","- C16 H18 Cl2 N4 O11 -","- C64 H72 Cl8 N16 O44 -","4","1","","Hao, Erhong; Meng, Ting; Zhang, Min; Pang, Weidong; Zhou, Yunyou; Jiao, Lijuan","Solvent dependent fluorescent properties of a 1,2,3-triazole linked 8-hydroxyquinoline chemosensor: tunable detection from zinc(II) to iron(III) in the CH3CN/H2O system.","The journal of physical chemistry. A","2011","115","29","8234","8241","10.1021/jp202700s","","","1.54184","CuKα","","0.0479","0.046","","","0.1217","0.1236","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501719","13.1238","0.0014","18.615","0.003","18.123","0.003","90","","100.884","0.003","90","","4347.8","1.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C42 H23 B F24 N2 -","- C42 H23 B F24 N2 -","- C168 H92 B4 F96 N8 -","4","1","","Kong, S.; Borissova, A. O.; Lesnichin, S. B.; Hartl, M.; Daemen, L. L.; Eckert, J.; Antipin, M. Yu; Shenderovich, I. G.","Geometry and spectral properties of the protonated homodimer of pyridine in the liquid and solid states. A combined NMR, X-ray diffraction and inelastic neutron scattering study.","The journal of physical chemistry. A","2011","115","27","8041","8048","10.1021/jp203543g","","","0.71073","MoKα","","0.2228","0.1339","","","0.2342","0.2662","","","","","","1.345","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501720","11.7245","0.0019","11.2382","0.0018","32.084","0.005","90","","100.429","0.002","90","","4157.6","1.1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N,N-di(4-methoxyphenyl)-N-([1,2-a]-[2'-1'-j]dinaphthanthracen-9-yl)amine","","- C28 H23 N O2 -","- C28 H23 N O2 -","- C224 H184 N8 O16 -","8","2","","Chudomel, J. Matthew; Yang, Boqian; Barnes, Michael D.; Achermann, Marc; Mague, Joel T.; Lahti, Paul M.","Highly twisted triarylamines for photoinduced intramolecular charge transfer.","The journal of physical chemistry. A","2011","115","30","8361","8368","10.1021/jp203563y","","","0.71073","MoKα","","0.0678","0.0462","","","0.095","0.1055","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501721","10.3212","0.0004","8.8807","0.0003","7.5565","0.0003","90","","93.299","0.002","90","","691.48","0.04","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C5 H10 N2 S2 -","- C5 H10 N2 S2 -","- C20 H40 N8 S8 -","4","0.5","","Bushmarinov, I. S.; Fedyanin, I. V.; Lyssenko, K. A.; Lapteva, V. L.; Pisarev, S. A.; Palyulin, V. A.; Zefirov, N. S.; Antipin, M. Yu","The ""hockey sticks"" effect revisited: the conformational and electronic properties of 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM perspective.","The journal of physical chemistry. A","2011","115","45","12738","12745","10.1021/jp203730b","","","0.71073","MoKα","","0.0405","0.0349","","","0.0718","0.0741","","","","","","1.009","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501722","6.858","0.004","7.636","0.005","18.221","0.011","90","","92.605","0.008","90","","953.2","1","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","ortho-methyl-N-chloroacetanilide","","","- C9 H10 Cl N O -","- C9 H10 Cl N O -","- C36 H40 Cl4 N4 O4 -","4","1","","Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki","Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.","The journal of physical chemistry. A","2011","115","26","7834","7848","10.1021/jp203771c","","","0.71073","MoKα","","0.0662","0.0473","","","0.1509","0.1642","","","","","","1.059","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501723","7.705","0.012","7.146","0.011","17.57","0.03","90","","100.15","0.02","90","","952","3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","meta-methyl-N-chloroacetanilide","","","- C9 H10 Cl N O -","- C9 H10 Cl N O -","- C36 H40 Cl4 N4 O4 -","4","1","","Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki","Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.","The journal of physical chemistry. A","2011","115","26","7834","7848","10.1021/jp203771c","","","0.71073","MoKα","","0.1931","0.1477","","","0.3846","0.4593","","","","","","1.516","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501724","13.383","0.008","6.769","0.004","10.267","0.006","90","","90","","90","","930.1","1","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","para-methyl-N-chloroacetanilide","","","- C9 H10 Cl N O -","- C9 H10 Cl N O -","- C36 H40 Cl4 N4 O4 -","4","0.5","","Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki","Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.","The journal of physical chemistry. A","2011","115","26","7834","7848","10.1021/jp203771c","","","0.71073","MoKα","","0.054","0.0405","","","0.1365","0.1518","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501725","6.0806","0.0005","12.2086","0.0009","15.577","0.0012","90","","90","","90","","1156.37","0.16","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","N-chloro-benzanilide","","","- C13 H10 Cl N O -","- C13 H10 Cl N O -","- C52 H40 Cl4 N4 O4 -","4","1","","Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki","Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.","The journal of physical chemistry. A","2011","115","26","7834","7848","10.1021/jp203771c","","","0.71073","MoKα","","0.0961","0.0593","","","0.1844","0.2057","","","","","","1.062","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501726","11.754","0.005","5.765","0.005","16.944","0.005","90","0.005","94.743","0.005","90","0.005","1144.2","1.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N-chlorobenzanilide","","","- C13 H10 Cl N O -","- C13 H10 Cl N O -","- C52 H40 Cl4 N4 O4 -","4","1","","Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki","Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.","The journal of physical chemistry. A","2011","115","26","7834","7848","10.1021/jp203771c","","","0.71073","MoKα","","0.0724","0.0453","","","0.1088","0.1213","","","","","","1.089","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501727","5.3862","0.0001","7.8721","0.0001","13.6512","0.0002","106.554","0.001","98.414","0.001","90.624","0.001","548.013","0.015","293","2","293","2","","","","","","","","5","P -1","-P 1","2","4-chloro-benzanilide","N-(4-Chlorophenyl)benzamide","","- C13 H10 Cl N O -","- C13 H10 Cl N O -","- C26 H20 Cl2 N2 O2 -","2","1","","Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki","Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.","The journal of physical chemistry. A","2011","115","26","7834","7848","10.1021/jp203771c","","","0.71073","MoKα","","0.0393","0.0368","","","0.1064","0.1095","","","","","","1.068","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501728","6.1089","0.0007","9.7134","0.0011","34.042","0.004","90","","91.716","0.002","90","","2019.1","0.4","296","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","N-chloro-2,4,6-tris(tert-butyl)acetanilide","N-chloro-N-(2,4,6-tris-(tert-butyl)phenylacetamide","","- C20 H32 Cl N O -","- C20 H32 Cl N O -","- C80 H128 Cl4 N4 O4 -","4","1","","Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki","Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.","The journal of physical chemistry. A","2011","115","26","7834","7848","10.1021/jp203771c","","","0.71073","MoKα","","0.0922","0.0726","","","0.2025","0.2179","","","","","","1.027","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1501729","7.034","0.015","7.673","0.015","10.57","0.03","83.42","0.03","70.6","0.03","82.082","0.018","532","2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","p,N-dichloro-3?-methylacetanilide","N-chloro-N-(4-chloro-3-methylphenyl)acetamide","","- C9 H9 Cl2 N O -","- C9 H9 Cl2 N O -","- C18 H18 Cl4 N2 O2 -","2","1","","Naumov, Panče; Topcu, Yildiray; Eckert-Maksić, Mirjana; Glasovac, Zoran; Pavošević, Fabijan; Kochunnoonny, Manoj; Hara, Hideyuki","Photoinduced rearrangement of aromatic N-chloroamides to chloroaromatic amides in the solid state: inverted Π(N)-Σ(N) occupational stability of amidyl radicals.","The journal of physical chemistry. A","2011","115","26","7834","7848","10.1021/jp203771c","","","0.71073","MoKα","","0.1601","0.0861","","","0.2519","0.3453","","","","","","1.128","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501730","9.5031","0.0004","14.1216","0.0007","10.4957","0.0005","90","","90.586","0.003","90","","1408.44","0.11","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H17 B5 N2 O10 -","- C5 H17 B5 N2 O10 -","- C20 H68 B20 N8 O40 -","4","1","","Hathwar, Venkatesha R.; Paul, Avijit Kumar; Natarajan, Srinivasan; Row, Tayur N Guru","Charge density analysis of a pentaborate ion in an ammonium borate: toward the understanding of topological features in borate minerals.","The journal of physical chemistry. A","2011","115","45","12818","12825","10.1021/jp203983v","","x-ray","0.71073","MoKα","","0.024","0.019","","","","0.043","0.022","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501731","9.3541","0.0014","7.8376","0.0012","21.571","0.003","90","","93.994","0.002","90","","1577.6","0.4","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(thioxanthen-9-ylidene)indane-1,3-dione","","- C22 H12 O2 S -","- C22 H12 O2 S -","- C88 H48 O8 S4 -","4","1","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.0664","0.0469","","","0.0976","0.1059","","","","","","1.037","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501732","9.4963","0.0005","8.0181","0.0004","21.3804","0.0009","90","","94.107","0.003","90","","1623.77","0.14","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(thioxanthen-9-ylidene)indane-1,3-dione","","- C22 H12 O2 S -","- C22 H12 O2 S -","- C88 H48 O8 S4 -","4","1","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.0994","0.0518","","","0.101","0.1246","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501733","9.4963","0.0005","8.0181","0.0004","21.3804","0.0009","90","","94.107","0.003","90","","1623.77","0.14","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(thioxanthen-9-ylidene)indane-1,3-dione","","- C22 H12 O2 S -","- C22 H12 O2 S -","- C88 H48 O8 S4 -","4","1","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.0961","0.0516","","","0.1103","0.1338","","","","","","1.016","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501734","9.5862","0.0005","8.1401","0.0004","21.2445","0.0012","90","","94.236","0.004","90","","1653.24","0.15","400","2","400","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(thioxanthen-9-ylidene)indane-1,3-dione","","- C22 H12 O2 S -","- C22 H12 O2 S -","- C88 H48 O8 S4 -","4","1","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.1304","0.0534","","","0.1022","0.136","","","","","","1.005","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501735","9.6404","0.0017","8.2037","0.0014","21.187","0.004","90","","94.384","0.014","90","","1670.7","0.5","454","2","454","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(thioxanthen-9-ylidene)indane-1,3-dione","","- C22 H12 O2 S -","- C22 H12 O2 S -","- C88 H48 O8 S4 -","4","1","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.1544","0.0575","","","0.1074","0.1466","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501736","9.6444","0.0013","8.216","0.001","21.172","0.003","90","","94.206","0.01","90","","1673.1","0.4","465","2","465","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(thioxanthen-9-ylidene)indane-1,3-dione","","- C22 H12 O2 S -","- C22 H12 O2 S -","- C88 H48 O8 S4 -","4","1","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.2553","0.0571","","","0.1049","0.1706","","","","","","0.942","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501737","9.656","0.003","8.247","0.002","21.156","0.006","90","","94.6","0.02","90","","1679.3","0.8","487","2","487","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(thioxanthen-9-ylidene)indane-1,3-dione","","- C22 H12 O2 S -","- C22 H12 O2 S -","- C88 H48 O8 S4 -","4","1","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.181","0.0564","","","0.1157","0.1704","","","","","","0.98","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501738","10.1199","0.0015","8.2949","0.0012","11.6257","0.0017","90","","109.455","0.002","90","","920.2","0.2","120","2","120","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","bainthrone","9,9'-bi-9(10H)-anthracenylidene-10,1'-dione","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.0443","0.0384","","","0.0964","0.1003","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501739","10.1822","0.0006","8.4359","0.0005","11.6494","0.0006","90","","109.537","0.002","90","","943.03","0.09","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","bainthrone","9,9'-bi-9(10H)-anthracenylidene-10,1'-dione","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.0705","0.0403","","","0.0873","0.1002","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501740","10.2391","0.0011","8.5602","0.0009","11.6621","0.0011","90","","109.646","0.004","90","","962.67","0.17","432","2","432","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","bainthrone","9,9'-bi-9(10H)-anthracenylidene-10,1'-dione","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.0925","0.0419","","","0.0847","0.1006","","","","","","0.945","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501741","10.2759","0.0011","8.6249","0.0009","11.6667","0.0011","90","","109.729","0.004","90","","973.31","0.17","508","2","508","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","bainthrone","9,9'-bi-9(10H)-anthracenylidene-10,1'-dione","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.1087","0.0437","","","0.091","0.1129","","","","","","0.927","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501742","10.2832","0.0006","8.6313","0.0004","11.6644","0.0006","90","","109.758","0.004","90","","974.35","0.09","530","2","530","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","bainthrone","9,9'-bi-9(10H)-anthracenylidene-10,1'-dione","","- C28 H16 O2 -","- C28 H16 O2 -","- C56 H32 O4 -","2","0.5","","Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol","On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.","The journal of physical chemistry. A","2011","115","30","8563","8570","10.1021/jp2040339","","","0.71073","MoKα","","0.2624","0.0492","","","0.0847","0.141","","","","","","0.864","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501744","12.15","0.003","13.307","0.003","14.206","0.003","64.599","0.002","71.92","0.003","74.904","0.003","1950.5","0.8","90","","90","","","","","","","","","3","P -1","-P 1","2","","","","- C56 H38 N4 -","- C56 H41 N4 -","- C112 H82 N8 -","2","1","","Yamashita, Hiroaki; Abe, Jiro","Photochromic properties of [2.2]paracyclophane-bridged imidazole dimer with increased photosensitivity by introducing pyrenyl moiety.","The journal of physical chemistry. A","2011","115","46","13332","13337","10.1021/jp204440s","","","0.71073","MoKα","","0.1066","0.0574","","","0.1446","0.1697","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501745","10.97","0.002","8.986","0.0018","20.881","0.004","90","","103.66","0.03","90","","2000.2","0.7","90","2","90","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C11 H8 N4 S -","- C11 H8 N4 S -","- C88 H64 N32 S8 -","8","1","","Nakanishi, Waro; Hayashi, Satoko; Pitak, Mateusz B.; Hursthouse, Michael B.; Coles, Simon J.","Dynamic and static behaviors of N-Z-N σ(3c-4e) (Z = S, Se, and Te) interactions: atoms-in-molecules dual functional analysis with high-resolution X-ray diffraction determination of electron densities for 2-(2-pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine.","The journal of physical chemistry. A","2011","115","42","11775","11787","10.1021/jp2044898","","","0.71073","MoKα","","0.0907","0.0424","","","0.1169","0.1322","","","","","","1.066","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501750","16.649","0.003","14.441","0.002","20.354","0.003","90","","92.7","0.03","90","","4888.2","1.3","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C13 H18 N2 -","- C13 H18 N2 -","- C208 H288 N32 -","16","2","","Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A.","Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline.","The journal of physical chemistry. A","2011","115","40","10823","10845","10.1021/jp2045614","","","0.71073","MoKα","","0.0709","0.0491","","0.1328","0.1142","","","","1.051","1.063","1.063","","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501751","7.947","0.002","8.13","0.002","8.153","0.002","85.9","0.03","76.26","0.03","64.85","0.03","462.9","0.2","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C11 H9 N3 -","- C11 H9 N3 -","- C22 H18 N6 -","2","1","","Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A.","Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline.","The journal of physical chemistry. A","2011","115","40","10823","10845","10.1021/jp2045614","","","0.71073","MoKα","","0.0421","0.0405","","0.1184","0.1148","","","","1.032","1.03","1.03","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501752","7.462","0.0003","10.6319","0.0004","14.242","0.0006","90","","102.453","0.004","90","","1103.31","0.08","200","2","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C12 H13 N3 -","- C12 H13 N3 -","- C48 H52 N12 -","4","1","","Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A.","Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline.","The journal of physical chemistry. A","2011","115","40","10823","10845","10.1021/jp2045614","","","0.71069","MoKα","","0.0573","0.0351","","","0.0869","0.0915","","","","","","0.941","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501753","10.2495","0.0007","6.8618","0.0004","15.9772","0.0009","90","","101.686","0.006","90","","1100.39","0.12","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C12 H13 N3 -","- C12 H13 N3 -","- C48 H52 N12 -","4","1","","Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A.","Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline.","The journal of physical chemistry. A","2011","115","40","10823","10845","10.1021/jp2045614","","","0.71073","MoKα","","0.0631","0.0377","","","0.09","0.0966","","","","","","0.878","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501754","8.9832","0.0004","12.6212","0.0006","9.6863","0.0004","90","","92.414","0.004","90","","1097.25","0.08","200","2","200","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 H13 N3 -","- C12 H13 N3 -","- C48 H52 N12 -","4","1","","Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A.","Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline.","The journal of physical chemistry. A","2011","115","40","10823","10845","10.1021/jp2045614","","","0.71069","MoKα","","0.0519","0.0366","","","0.0886","0.0917","","","","","","0.998","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501755","8.0083","0.001","8.1614","0.0008","8.1965","0.0011","85.25","0.007","62.613","0.005","74.373","0.007","457.56","0.1","200","2","200","2","","","","","","","","3","P -1","-P 1","2","","","","- C10 H9 N3 -","- C10 H9 N3 -","- C20 H18 N6 -","2","1","","Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A.","Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline.","The journal of physical chemistry. A","2011","115","40","10823","10845","10.1021/jp2045614","","","0.71073","MoKα","","0.0642","0.047","","","0.1137","0.1264","","","","","","1.047","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501756","11.7882","0.0003","7.6411","0.0002","5.7686","0.0002","90","","100.438","0.003","90","","511.01","0.03","20","0.2","20","0.2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- Cl4 Cs2 O2 U -","- Cl4 Cs2 O2 U -","- Cl8 Cs4 O4 U2 -","2","0.25","","Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan","Characterization of bonding in cesium uranyl chloride: topological analysis of the experimental charge density.","The journal of physical chemistry. A","2011","115","45","13016","13023","10.1021/jp204965b","","","0.71073","MoKα","","","0.0072","","","","0.0061","0.0082","","","","","1.1084","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1501759","16.138","0.003","7.0036","0.0012","22.75","0.004","90","","90","","90","","2571.3","0.8","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C10 H16 N6 O4 -","- C10 H16 N6 O4 -","- C80 H128 N48 O32 -","8","1","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.0743","0.0477","","","0.1118","0.1258","","","","","","1.042","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501760","10.9187","0.0003","10.9859","0.0003","14.7065","0.0004","90","","109.838","0.002","90","","1659.38","0.08","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 N4 O4 -","- C18 H14 N4 O4 -","- C72 H56 N16 O16 -","4","1","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.0774","0.0477","","","0.114","0.1328","","","","","","1.031","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501761","9.2057","0.0002","9.0165","0.0002","21.1691","0.0005","90","","102.445","0.001","90","","1715.82","0.07","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H14 N4 O4 -","- C18 H14 N4 O4 -","- C72 H56 N16 O16 -","4","1","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.088","0.0527","","","0.1388","0.1572","","","","","","1.046","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501762","7.865","0.0002","9.6359","0.0002","23.304","0.0005","89.901","0.001","88.777","0.001","70.877","0.001","1668.26","0.07","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H14 N4 O4 -","- C18 H14 N4 O4 -","- C72 H56 N16 O16 -","4","2","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.08","0.0463","","","0.128","0.1532","","","","","","1.045","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1501763","9.6792","0.0013","10.0246","0.0013","10.2564","0.0014","108.14","0.001","97.415","0.001","104.581","0.001","891.7","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C20 H18 N4 O4 -","- C20 H18 N4 O4 -","- C40 H36 N8 O8 -","2","1","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.07","0.0562","","","0.1499","0.1603","","","","","","1.018","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501764","11.6274","0.0011","6.7904","0.0007","26.582","0.003","90","","90","","90","","2098.8","0.4","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- C20 H30 N4 O4 -","- C20 H30 N4 O4 -","- C80 H120 N16 O16 -","4","0.5","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.0701","0.062","","","0.1721","0.1847","","","","","","1.061","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501765","8.3647","0.0012","21.533","0.003","7.79","0.0011","90","","92.707","0.009","90","","1401.5","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H18 N4 O4 -","- C12 H18 N4 O4 -","- C48 H72 N16 O16 -","4","1","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.1203","0.0621","","","0.1623","0.2001","","","","","","1.012","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501766","12.7313","0.0006","15.6701","0.0008","9.4477","0.0004","90","","110.843","0.001","90","","1761.48","0.14","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H24 N6 O4 -","- C14 H24 N6 O4 -","- C56 H96 N24 O16 -","4","1","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.066","0.0557","","","0.1567","0.1657","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501767","10.3054","0.0003","4.4342","0.0001","32.6413","0.0009","90","","97.77","0.001","90","","1477.89","0.07","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C10 H12 Cl2 N4 O6 -","- C10 H12 Cl2 N4 O6 -","- C40 H48 Cl8 N16 O24 -","4","1","","Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol","Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.","The journal of physical chemistry. A","2011","115","35","10087","10096","10.1021/jp205793b","","","0.71073","MoKα","","0.0492","0.0457","","","0.1285","0.1315","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501771","26.4461","0.0004","26.4461","0.0004","26.4461","0.0004","90","","90","","90","","18496.3","0.5","100","2","100","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","","","","- C463.98 H239.98 N32 O313.66 Zn52 -","- C464.009 H240 N31.9992 O313.666 Zn52 -","- C464.009 H240 N31.9992 O313.666 Zn52 -","1","0.00520833","","Larsen, Randy W.; Miksovska, Jaroslava; Musselman, Ronald L.; Wojtas, Lukasz","Ground- and excited-state properties of Zn(II) tetrakis(4-tetramethylpyridyl) pophyrin specifically encapsulated within a Zn(II) HKUST metal-organic framework.","The journal of physical chemistry. A","2011","115","42","11519","11524","10.1021/jp2064408","","","1.54178","CuKα","","0.0992","0.0857","","","0.2352","0.2476","","","","","","1.08","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501774","7.6537","0.0003","12.4352","0.0006","16.3279","0.0007","73.674","0.002","85.27","0.002","76.176","0.002","1447.96","0.11","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H25 F4 N8 S2 -","- C29 H25 F4 N8 S2 -","- C58 H50 F8 N16 S4 -","2","1","","von Eschwege, Karel G.; Conradie, Jeanet; Kuhn, Annemarie","Dithizone and Its oxidation products: a DFT, spectroscopic, and X-ray structural study.","The journal of physical chemistry. A","2011","115","51","14637","14646","10.1021/jp208212e","","","0.71073","MoKα","","0.106","0.0626","","","0.1716","0.2182","","","","","","1.102","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502675","8.0067","0.0008","7.9511","0.0008","9.2216","0.0009","90","","90","","90","","587.07","0.1","95","2","95","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Ammonia Trifluoroborane","","","- B F3 H3 N -","- B F3 H3 N -","- B8 F24 H24 N8 -","8","1","","Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter","Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts.","The journal of physical chemistry. A","2010","114","37","10185","10196","10.1021/jp100995n","","","0.71073","MoKα","","0.024","0.014","","","","0.031","0.029","","","","","2.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502676","12.974","0.002","5.0702","0.001","9.5069","0.001","90","","90","","90","","625.37","0.17","95","2","95","2","","","","","","","","3","P b c n","-P 2n 2ab","60","Hydrazineborane","","","- B H7 N2 -","- B H7 N2 -","- B8 H56 N16 -","8","1","","Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter","Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts.","The journal of physical chemistry. A","2010","114","37","10185","10196","10.1021/jp100995n","","","0.71073","MoKα","","0.032","0.018","","","","0.042","0.031","","","","","1.201","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502678","8.4011","0.0005","10.7176","0.0006","11.4368","0.0007","67.813","0.002","83.709","0.002","67.757","0.002","881.89","0.09","230","2","230","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0711","0.0445","","","0.1048","0.1193","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502679","8.4065","0.0003","10.7888","0.0004","11.3346","0.0004","66.999","0.001","86.542","0.001","67.967","0.001","872.67","0.06","230","2","230","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0593","0.0433","","","0.1131","0.1255","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502680","8.4124","0.0007","10.7275","0.001","11.4652","0.001","67.875","0.002","84.032","0.002","67.981","0.002","887.73","0.14","280","2","280","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0833","0.0438","","","0.1089","0.1301","","","","","","1.001","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502681","8.4248","0.0008","10.8144","0.001","11.364","0.0009","66.894","0.002","86.649","0.003","68.06","0.002","878.61","0.14","280","2","280","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0868","0.0505","","","0.134","0.1571","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502682","8.4113","0.0006","10.8816","0.0009","11.4046","0.0008","65.404","0.002","86.157","0.002","66.822","0.002","866.65","0.11","280","2","280","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : dimer of 1,4-dimethyl-2-pyridinone","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0754","0.0499","","","0.1339","0.1526","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502683","8.3944","0.0002","10.8552","0.0003","11.3656","0.0003","65.502","0.001","86.065","0.001","66.745","0.001","860.25","0.04","230","2","230","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : dimer of 1,4-dimethyl-2-pyridinone","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0547","0.0419","","","0.1156","0.1287","","","","","","0.937","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502703","7.0017","0.0013","13.5124","0.0015","5.017","0.0009","90","","121.37","0.03","90","","405.27","0.17","150","2","150","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- F N3 O2 S -","- F N3 O2 S -","- F4 N12 O8 S4 -","4","1","","Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge","Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3).","The journal of physical chemistry. A","2010","114","28","7624","7630","10.1021/jp103616q","","","0.71073","MoKα","","0.0275","0.026","","","0.0649","0.0655","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502704","5.0666","0.0004","17.0136","0.001","7.0041","0.0005","90","","106.13","0.007","90","","579.99","0.07","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C F3 N3 O2 S -","- C F3 N3 O2 S -","- C4 F12 N12 O8 S4 -","4","1","","Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge","Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3).","The journal of physical chemistry. A","2010","114","28","7624","7630","10.1021/jp103616q","","","0.71073","MoKα","","0.0449","0.0316","","","0.0673","0.0696","","","","","","0.977","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502705","10.296","0.0007","11.5493","0.0007","17.6364","0.0012","90","","100.126","0.003","90","","2064.5","0.2","273","2","273","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C23 H28 N2 -","- C23 H28 N2 -","- C92 H112 N8 -","4","1","","Cruz, A. J.; Siam, K.; Moore, C.; Islam, M.; Rillema, D. P.","Dicyano and pyridine derivatives of retinal: synthesis and vibronic, electronic, and photophysical properties.","The journal of physical chemistry. A","2010","114","25","6766","6775","10.1021/jp103749b","","","0.71073","MoKα","","0.1353","0.0681","","","0.157","0.1968","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502706","6.8351","0.0007","7.4409","0.0007","24.397","0.002","89.25","0.006","85.685","0.006","69.736","0.005","1160.61","0.19","273","2","273","2","","","","","","","","3","P -1","-P 1","2","","","","- C27 H32 N2 -","- C27 H32 N2 -","- C54 H64 N4 -","2","1","","Cruz, A. J.; Siam, K.; Moore, C.; Islam, M.; Rillema, D. P.","Dicyano and pyridine derivatives of retinal: synthesis and vibronic, electronic, and photophysical properties.","The journal of physical chemistry. A","2010","114","25","6766","6775","10.1021/jp103749b","","","0.71073","MoKα","","0.1182","0.0627","","","0.1455","0.1774","","","","","","1.022","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502714","7.9959","0.0002","14.6373","0.0008","14.3746","0.0008","90","","100.578","0.01","90","","1653.79","0.15","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 O12 Ru3 -","- C12 O12 Ru3 -","- C48 O48 Ru12 -","4","1","","Gervasio, Giuliana; Marabello, Domenica; Bianchi, Riccardo; Forni, Alessandra","Detection of weak intramolecular interactions in Ru(3)(CO)(12) by topological analysis of charge density distributions.","The journal of physical chemistry. A","2010","114","34","9368","9373","10.1021/jp105130z","","","0.71073","MoKα","","0.0208","","","0.0199","","","","","1.0206","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502721","13.0031","0.0011","14.4347","0.0012","5.1506","0.0004","90","","96.347","0.002","90","","960.82","0.14","293","2","293","2","","","","","","","synthesis as described","6","C 1 2/m 1","-C 2y","12","","","","- C4 H9 Li2 Mo N O9 -","- C4 H9 Li2 Mo N O9 -","- C16 H36 Li8 Mo4 N4 O36 -","4","0.5","","Deb, Dibakar; Giri, Santanab; Chattaraj, Pratim K.; Bhattacharjee, Manish","Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li(6) rings: experimental and computational studies.","The journal of physical chemistry. A","2010","114","40","10871","10877","10.1021/jp106028y","","x-ray","0.71073","MoKα","","0.0262","0.0238","","","0.0513","0.0522","","","","","","1.172","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502722","19.7305","0.0004","7.5421","0.0002","19.521","0.0004","90","","108.659","0.001","90","","2752.22","0.11","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C7 H8 N2 O -","- C7 H8 N2 O -","- C112 H128 N32 O16 -","16","2","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0555","0.0422","","","0.0893","0.0961","","","","","","1.055","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502723","7.76","0.0004","8.5323","0.0004","12.8473","0.0006","86.484","0.003","86.143","0.004","70.363","0.003","798.66","0.07","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H10 N2 O -","- C8 H10 N2 O -","- C32 H40 N8 O4 -","4","2","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0917","0.072","","","0.1816","0.196","","","","","","1.117","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502724","12.7255","0.0003","15.1322","0.0006","8.1552","0.0003","90","","90","","90","","1570.4","0.09","123","2","123","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C8 H10 N2 O -","- C8 H10 N2 O -","- C64 H80 N16 O8 -","8","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0594","0.0437","","","0.0964","0.1053","","","","","","1.054","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502725","16.3623","0.0004","9.5058","0.0002","12.8922","0.0003","90","","112.879","0.002","90","","1847.46","0.08","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 N2 O -","- C9 H12 N2 O -","- C72 H96 N16 O8 -","8","2","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0743","0.0563","","","0.1239","0.134","","","","","","1.133","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502726","15.0714","0.001","9.4669","0.0006","12.7208","0.0009","90","","90.861","0.004","90","","1814.8","0.2","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C9 H12 N2 O -","- C9 H12 N2 O -","- C72 H96 N16 O8 -","8","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0911","0.0592","","","0.1087","0.1209","","","","","","1.068","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502727","23.5657","0.0004","23.5657","0.0004","9.5946","0.0002","90","","90","","120","","4614.43","0.15","123","2","123","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- C10 H14 N2 O -","- C10 H14 N2 O -","- C180 H252 N36 O18 -","18","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0621","0.0599","","","0.1622","0.1643","","","","","","1.104","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502728","9.8731","0.0002","10.0067","0.0002","30.9126","0.0006","90","","95.154","0.001","90","","3041.73","0.1","123","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H14 N2 O -","- C10 H14 N2 O -","- C120 H168 N24 O12 -","12","3","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0999","0.0606","","","0.1118","0.1282","","","","","","1.029","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502729","11.0135","0.0002","10.1491","0.0002","19.8528","0.0003","90","","90","","90","","2219.09","0.07","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C11 H16 N2 O -","- C11 H16 N2 O -","- C88 H128 N16 O8 -","8","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0477","0.0401","","","0.0972","0.103","","","","","","1.049","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502730","9.8846","0.0002","27.5538","0.0006","9.9296","0.0002","90","","90","","90","","2704.41","0.1","123","2","123","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C16 H20 N2 O -","- C16 H20 N2 O -","- C128 H160 N16 O8 -","8","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0708","0.0496","","","0.1006","0.1114","","","","","","1.067","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502732","8.966","0.001","18.422","0.002","10.4846","0.0016","90","","116.327","0.009","90","","1552.1","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-(diphenylamino)cinnamaldehyde","","","- C21 H17 N O -","- C21 H17 N O -","- C84 H68 N4 O4 -","4","1","","Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek","Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents.","The journal of physical chemistry. A","2010","114","45","12028","12041","10.1021/jp106473e","","","0.71073","MoKα","","0.0796","0.0362","","","0.0476","0.0503","","","","","","0.901","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502733","8.0652","0.0019","13.81","0.003","20.684","0.005","106.539","0.004","99.424","0.004","96.092","0.004","2150.1","0.9","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38.5 H38.75 F12 N3.25 O0.5 P2 -","- C38.5 H38.75 F12 N3.25 O0.5 P2 -","- C77 H77.5 F24 N6.5 O P4 -","2","1","","Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek","Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents.","The journal of physical chemistry. A","2010","114","45","12028","12041","10.1021/jp106473e","","","0.71073","MoKα","","0.169","0.0958","","","0.2297","0.2637","","","","","","1.07","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502736","6.1987","0.0015","16.054","0.003","20.033","0.003","90","","90","","90","","1993.6","0.7","292","2","292","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H25 N O2 -","- C24 H25 N O2 -","- C96 H100 N4 O8 -","4","1","","Jaworska, Magdalena; Hrynczyszyn, Paweł B; Wełniak, Mirosław; Wojtczak, Andrzej; Nowicka, Katarzyna; Krasiński, Grzegorz; Kassassir, Hassan; Ciesielski, Włodzimierz; Potrzebowski, Marek J.","Solid state NMR spectroscopy as a precise tool for assigning the tautomeric form and proton position in the intramolecular bridges of o-hydroxy Schiff bases.","The journal of physical chemistry. A","2010","114","47","12522","12530","10.1021/jp108104g","","","0.71073","MoKα","","0.119","0.0724","","","0.1514","0.1771","","","","","","1.073","","","","has coordinates","198633","2020-10-21","18:00:00",""
"1502737","11.414","0.002","8.499","0.002","11.529","0.002","90","","115.28","0.03","90","","1011.3","0.4","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C24 H25 N O3 -","- C24 H25 N O3 -","- C48 H50 N2 O6 -","2","1","","Jaworska, Magdalena; Hrynczyszyn, Paweł B; Wełniak, Mirosław; Wojtczak, Andrzej; Nowicka, Katarzyna; Krasiński, Grzegorz; Kassassir, Hassan; Ciesielski, Włodzimierz; Potrzebowski, Marek J.","Solid state NMR spectroscopy as a precise tool for assigning the tautomeric form and proton position in the intramolecular bridges of o-hydroxy Schiff bases.","The journal of physical chemistry. A","2010","114","47","12522","12530","10.1021/jp108104g","","","0.71073","MoKα","","0.1093","0.0591","","","0.1072","0.1281","","","","","","0.957","","","","has coordinates","198633","2020-10-21","18:00:00",""
"1502739","7.4672","0.0001","16.4731","0.0002","13.7414","0.0001","90","","103.927","0.001","90","","1640.61","0.03","173","2","173","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H4 Fe3 O11 -","- C12 H4 Fe3 O11 -","- C48 H16 Fe12 O44 -","4","1","","Farrugia, Louis J.; Senn, Hans Martin","Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.","The journal of physical chemistry. A","2010","114","51","13418","13433","10.1021/jp1098624","","x-ray","0.71073","MoKα","","0.036","0.026","","","0.0588","0.0614","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502740","7.4672","0.0001","16.4731","0.0002","13.7414","0.0001","90","","103.927","0.001","90","","1640.61","0.03","173","2","173","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H4 Fe3 O11 -","- C12 H4 Fe3 O11 -","- C48 H16 Fe12 O44 -","4","1","","Farrugia, Louis J.; Senn, Hans Martin","Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.","The journal of physical chemistry. A","2010","114","51","13418","13433","10.1021/jp1098624","","x-ray","0.71073","MoKα","","0.035","0.02","","","","0.016","","","","","","1.412","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502741","7.088","0.002","7.22","0.002","9.14","0.002","92.55","0.02","106.95","0.01","110.32","0.02","414","0.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","2-chloro-(quinolin-3-yl) methanol","","","- C10 H8 Cl N O -","- C10 H8 Cl N O -","- C20 H16 Cl2 N2 O2 -","2","1","","Hathwar, Venkatesha R.; Guru Row, Tayur N.","Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.","The journal of physical chemistry. A","2010","114","51","13434","13441","10.1021/jp1100413","","x-ray","0.71073","MoKα","","0.0168","0.0109","","","","0.0299","0.0168","","","","","1.01","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502742","23.1021","0.0008","25.1758","0.0009","3.7363","0.0001","90","","90","","90","","2173.08","0.12","100","2","100","2","","","","","","","","5","F d d 2","F 2 -2d","43","2-chloro-3-hydroxy pyridine","","","- C5 H4 Cl N O -","- C5 H4 Cl N O -","- C80 H64 Cl16 N16 O16 -","16","1","","Hathwar, Venkatesha R.; Guru Row, Tayur N.","Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.","The journal of physical chemistry. A","2010","114","51","13434","13441","10.1021/jp1100413","","x-ray","0.71073","MoKα","","0.0189","0.0152","","","","0.0365","0.0189","","","","","1.017","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502743","14.98","0.002","4.5662","0.0007","14.858","0.002","90","","94.87","0.01","90","","1012.6","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2-chloro-3-(chloromethyl)-8-methylquinoline","","","- C11 H9 Cl2 N -","- C11 H9 Cl2 N -","- C44 H36 Cl8 N4 -","4","1","","Hathwar, Venkatesha R.; Guru Row, Tayur N.","Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.","The journal of physical chemistry. A","2010","114","51","13434","13441","10.1021/jp1100413","","x-ray","0.71073","MoKα","","0.0249","0.0202","","","","0.037","0.0249","","","","","1.165","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502744","12.8954","0.001","5.5486","0.0004","20.0322","0.0015","90","","106.472","0.002","90","","1374.51","0.18","147","2","147","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- C20 H14 O -","- C20 H14 O -","- C80 H56 O4 -","4","1","","Schwerin, Andrew F.; Johnson, Justin C.; Smith, Millicent B.; Sreearunothai, Paiboon; Popović, Duska; Cerný, Jirí; Havlas, Zdenek; Paci, Irina; Akdag, Akin; MacLeod, Matthew K.; Chen, Xudong; David, Donald E.; Ratner, Mark A.; Miller, John R.; Nozik, Arthur J.; Michl, Josef","Toward designed singlet fission: electronic states and photophysics of 1,3-diphenylisobenzofuran.","The journal of physical chemistry. A","2010","114","3","1457","1473","10.1021/jp907401t","","","0.71073","MoKα","","0.1113","0.0646","","","0.1499","0.1712","","","","","","1.045","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502745","19.3408","0.0018","3.8902","0.0004","20.212","0.0019","90","","90.594","0.002","90","","1520.7","0.3","183","2","183","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H14 N2 O4 -","- C18 H14 N2 O4 -","- C72 H56 N8 O16 -","4","1","","Sonoda, Yoriko; Tsuzuki, Seiji; Goto, Midori; Tohnai, Norimitsu; Yoshida, Masaru","Fluorescence spectroscopic properties of nitro-substituted diphenylpolyenes: effects of intramolecular planarization and intermolecular interactions in crystals.","The journal of physical chemistry. A","2010","114","1","172","182","10.1021/jp907441p","","","0.71073","MoKα","","0.0505","0.0444","","","0.1347","0.1416","","","","","","0.929","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502746","6.3063","0.001","10.8492","0.0017","12.374","0.002","107.847","0.003","98.976","0.003","103.827","0.003","758.1","0.2","183","2","183","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H14 N2 O4 -","- C18 H14 N2 O4 -","- C36 H28 N4 O8 -","2","1","","Sonoda, Yoriko; Tsuzuki, Seiji; Goto, Midori; Tohnai, Norimitsu; Yoshida, Masaru","Fluorescence spectroscopic properties of nitro-substituted diphenylpolyenes: effects of intramolecular planarization and intermolecular interactions in crystals.","The journal of physical chemistry. A","2010","114","1","172","182","10.1021/jp907441p","","","0.71073","MoKα","","0.0661","0.0482","","","0.1258","0.1394","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502760","11.408","0.002","25.189","0.005","28.093","0.005","90","","90","","90","","8073","3","123","2","123","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C47 H49 N3 -","- C46.7 H48.1 N3 -","- C373.6 H384.8 N24 -","8","1","","Suwa, Kazuya; Otsuki, Joe; Goto, Kei","Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines.","The journal of physical chemistry. A","2010","114","2","884","890","10.1021/jp909922y","","","0.71075","MoKα","","0.1313","0.099","","","0.186","0.2174","","","","","","1.171","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502761","11.4828","0.0014","12.8037","0.0016","17.557","0.002","103.938","0.0017","103.837","0.0008","98.1698","0.0014","2377.3","0.5","123","2","123","2","","","","","","","","3","P -1","-P 1","2","","","","- C61 H61 N3 -","- C61 H61 N3 -","- C122 H122 N6 -","2","1","","Suwa, Kazuya; Otsuki, Joe; Goto, Kei","Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines.","The journal of physical chemistry. A","2010","114","2","884","890","10.1021/jp909922y","","","0.71075","MoKα","","0.0627","0.0522","","","0.1261","0.1353","","","","","","0.923","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502762","13.967","0.008","17.661","0.009","20.091","0.011","95.541","0.009","99.166","0.009","96.727","0.009","4825","5","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C61 H61 N3 O -","- C59.96 H61 N3 O -","- C239.84 H244 N12 O4 -","4","2","","Suwa, Kazuya; Otsuki, Joe; Goto, Kei","Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines.","The journal of physical chemistry. A","2010","114","2","884","890","10.1021/jp909922y","","","0.7107","MoKα","","0.0875","0.066","","","0.1563","0.1747","","","","","","1.116","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1504353","11.5889","0.0003","17.5357","0.0006","18.8203","0.0005","79.3974","0.001","84.1179","0.0009","88.0187","0.0012","3739.08","0.19","223.1","","","","","","","","","","","6","P -1","-P 1","2","","","","- C32 H16 F18 N3 O6 Sm -","- C32 H16 F18 N3 O6 Sm -","- C128 H64 F72 N12 O24 Sm4 -","4","2","","Hasegawa, Yasuchika; Tsuruoka, Shin-ichi; Yoshida, Takahiko; Kawai, Hideki; Kawai, Tsuyoshi","Enhanced deep-red luminescence of tris(hexafluoroacetylacetonato)samarium(III) complex with phenanthroline in solution by control of ligand coordination.","The journal of physical chemistry. A","2008","112","5","803","807","10.1021/jp075855d","","","0.71075","MoKα","","","0.059","","","","0.0942","","","","","","1.004","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1504354","11.69","0.002","19.656","0.004","20.63","0.005","90","","93.412","0.008","90","","4731.9","1.7","173.1","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C41 H22 F18 N5 O6 Sm -","- C41 H22 F18 N5 O6 Sm -","- C164 H88 F72 N20 O24 Sm4 -","4","1","","Hasegawa, Yasuchika; Tsuruoka, Shin-ichi; Yoshida, Takahiko; Kawai, Hideki; Kawai, Tsuyoshi","Enhanced deep-red luminescence of tris(hexafluoroacetylacetonato)samarium(III) complex with phenanthroline in solution by control of ligand coordination.","The journal of physical chemistry. A","2008","112","5","803","807","10.1021/jp075855d","","","0.71075","MoKα","","","0.0628","","","","0.0742","","","","","","1.109","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1504356","7.815","0.0002","22.2685","0.0006","8.2607","0.0002","90","","102.73","0.0015","90","","1402.26","0.06","200","2","200","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C15 H22 N2 -","- C15 H22 N2 -","- C60 H88 N8 -","4","2","","Druzhinin, Sergey I.; Dubbaka, Srinivas Reddy; Knochel, Paul; Kovalenko, Sergey A.; Mayer, Peter; Senyushkina, Tamara; Zachariasse, Klaas A.","Ultrafast intramolecular charge transfer with strongly twisted aminobenzonitriles: 4-(di-tert-butylamino)benzonitrile and 3-(di-tert-butylamino)benzonitrile.","The journal of physical chemistry. A","2008","112","13","2749","2761","10.1021/jp7097526","","","0.71073","MoKα","","0.0603","0.0404","","","0.0912","0.1014","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504358","9.1795","0.0004","9.1795","0.0004","17.7956","0.001","90","","90","","120","","1298.62","0.11","123.1","0.5","123.1","0.5","","","","","","","","6","R -3 m :H","-R 3 2""","166","hexamethyldiphosphonium triflate","","","- C8 H18 F6 O6 P2 S2 -","- C8 H18 F6 O6 P2 S2 -","- C24 H54 F18 O18 P6 S6 -","3","0.0833333","","Wolstenholme, David J.; Weigand, Jan J.; Davidson, Reagan J.; Pearson, Jason K.; Cameron, T. Stanley","Understanding the electronic structure, reactivity, and hydrogen bonding for a 1,2-diphosphonium dication.","The journal of physical chemistry. A","2008","112","15","3424","3431","10.1021/jp710527z","","","0.7107","MoKα","","0.027","0.021","","","","0.028","","","","","","1.126","","","","has coordinates","192295","2020-10-21","18:00:00",""
"1504359","16.2361","0.0006","9.511","0.0004","17.9203","0.0006","90","","114.692","0.002","90","","2514.26","0.17","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C28 H24 Cl2 N2 Pt -","- C28 H24 Cl2 N2 Pt -","- C112 H96 Cl8 N8 Pt4 -","4","1","","Shao, Pin; Li, Yunjing; Sun, Wenfang","Cyclometalated platinum(II) complex with strong and broadband nonlinear optical response.","The journal of physical chemistry. A","2008","112","6","1172","1179","10.1021/jp710616z","","","0.71073","MoKα","","0.1195","0.0636","","","0.1238","0.1583","","","","","","1.106","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504360","7.639","0.006","10.518","0.008","11.3","0.009","90","","90","","90","","907.9","1.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 Fe O -","- C11 H10 Fe O -","- C44 H40 Fe4 O4 -","4","1","","Lousada, Claudio M.; Pinto, Susana S.; Lopes, José N Canongia; da Piedade, M. Fatima Minas; Diogo, Hermínio P; da Piedade, Manuel E Minas","Experimental and molecular dynamics simulation study of the sublimation and vaporization energetics of iron metalocenes. crystal structures of Fe(eta5-C5H4CH3)2 and Fe[(eta5-(C5H5)(eta5-C5H4CHO)].","The journal of physical chemistry. A","2008","112","13","2977","2987","10.1021/jp7107818","","","0.71073","MoKα","","0.0988","0.0541","","","0.1169","0.1371","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504361","10.954","0.004","7.526","0.003","12.334","0.006","90","","102.81","0.02","90","","991.5","0.7","293","2","293","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C12 H14 Fe -","- C12 H14 Fe -","- C48 H56 Fe4 -","4","1","","Lousada, Claudio M.; Pinto, Susana S.; Lopes, José N Canongia; da Piedade, M. Fatima Minas; Diogo, Hermínio P; da Piedade, Manuel E Minas","Experimental and molecular dynamics simulation study of the sublimation and vaporization energetics of iron metalocenes. crystal structures of Fe(eta5-C5H4CH3)2 and Fe[(eta5-(C5H5)(eta5-C5H4CHO)].","The journal of physical chemistry. A","2008","112","13","2977","2987","10.1021/jp7107818","","","0.71073","MoKα","","0.1041","0.0798","","","0.2026","0.2201","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504362","8.096","0.003","9.908","0.004","15.278","0.005","96.055","0.009","92.863","0.01","112.48","0.019","1120.6","0.7","200","","","","","","","","","","","5","P -1","-P 1","2","","","","- C38 H46 Cu N20 O6 -","- C38 H24 Cu N20 O6 -","- C38 H24 Cu N20 O6 -","1","0.5","","Yamamura, Yasuhisa; Shimoi, Hiroyasu; Sumita, Masato; Yasuzuka, Syuma; Adachi, Keiichi; Fuyuhiro, Akira; Kawata, Satoshi; Saito, Kazuya","Calorimetric study of correlated disordering in [Hdamel]2[Cu(II)(tdpd)2] x 2 THF crystal.","The journal of physical chemistry. A","2008","112","19","4465","4469","10.1021/jp710936q","","","0.7107","MoKα","","","0.0809","","","","0.2538","","","","","","1.066","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1504369","13.4193","0.0007","10.3767","0.0005","17.7646","0.0008","90","","97.4801","0.0014","90","","2452.6","0.2","173.1","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C29 H21 N3 S3 -","- C29 H21 N3 S3 -","- C116 H84 N12 S12 -","4","1","","Nakagawa, Tetsuya; Hasegawa, Yasuchika; Kawai, Tsuyoshi","Photoresponsive europium(III) complex based on photochromic reaction.","The journal of physical chemistry. A","2008","112","23","5096","5103","10.1021/jp712079n","","","0.71075","MoKα","","","0.0625","","","","0.1944","","","","","","1.002","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1504370","9.064","0.002","9.227","0.002","11.456","0.002","90","","90","","90","","958.1","0.3","20","1","20","1","","","","","","","","3","P b c n","-P 2n 2ab","60","tetraacetylethane","3,4-diacetyl-2,5-hexanedione","","- C5 H7 O2 -","- C5 H7 O2 -","- C40 H56 O16 -","8","1","","Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan","Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.","The journal of physical chemistry. A","2008","112","29","6667","6677","10.1021/jp800204r","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504371","9.062","0.001","9.216","0.002","11.411","0.002","90","","90","","90","","953","0.3","40","1","","","","","","","","","","3","P b c n","-P 2n 2ab","60","tetraacetylethane","3,4-diacetyl-2,5-hexanedione","","- C5 H7 O2 -","- C5 H7 O2 -","- C40 H56 O16 -","8","1","","Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan","Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.","The journal of physical chemistry. A","2008","112","29","6667","6677","10.1021/jp800204r","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504372","9.079","0.001","9.247","0.002","11.464","0.002","90","","90","","90","","962.4","0.3","70","1","","","","","","","","","","3","P b c n","-P 2n 2ab","60","tetraacetylethane","3,4-diacetyl-2,5-hexanedione","","- C5 H7 O2 -","- C5 H7 O2 -","- C40 H56 O16 -","8","1","","Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan","Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.","The journal of physical chemistry. A","2008","112","29","6667","6677","10.1021/jp800204r","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504373","9.099","0.003","9.225","0.003","11.495","0.003","90","","90","","90","","964.9","0.5","110","1","","","","","","","","","","3","P b c n","-P 2n 2ab","60","tetraacetylethane","3,4-diacetyl-2,5-hexanedione","","- C5 H7 O2 -","- C5 H7 O2 -","- C40 H56 O16 -","8","1","","Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan","Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.","The journal of physical chemistry. A","2008","112","29","6667","6677","10.1021/jp800204r","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504374","9.12","0.002","9.359","0.002","11.817","0.002","90","","90","","90","","1008.6","0.4","298","1","","","","","","","","","","3","P b c n","-P 2n 2ab","60","tetraacetylethane","3,4-diacetyl-2,5-hexanedione","","- C5 H7 O2 -","- C5 H7 O2 -","- C40 H56 O16 -","8","1","","Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan","Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.","The journal of physical chemistry. A","2008","112","29","6667","6677","10.1021/jp800204r","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504375","9.0859","0.0018","9.2413","0.0018","11.465","0.002","90","","90","","90","","962.7","0.3","20","1","","","","","","","","","","3","P b c n","-P 2n 2ab","60","","","","- C10 H14 O4 -","- C10 H14 O4 -","- C40 H56 O16 -","4","0.5","","Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan","Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.","The journal of physical chemistry. A","2008","112","29","6667","6677","10.1021/jp800204r","","","0.71073","MoKα","","0.0218","0.0316","","","","0.0779","","","","","","2.0827","","","","has coordinates","192296","2020-10-21","18:00:00",""
"1504377","12.1589","0.0019","4.788","0.0008","10.7556","0.0015","90","","102.048","0.007","90","","612.36","0.16","273","2","273","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 H8 N2 S2 -","- C4 H8 N2 S2 -","- C16 H32 N8 S8 -","4","0.5","","Bushmarinov, Ivan S.; Antipin, Mikhail Yu; Akhmetova, Vnira R.; Nadyrgulova, Guzel R.; Lyssenko, Konstantin A.","Stereoelectronic effects in N-C-S and N-N-C systems: experimental and ab initio AIM study.","The journal of physical chemistry. A","2008","112","22","5017","5023","10.1021/jp800384k","","","0.71073","MoKα","","0.0252","0.0196","","","0.0533","0.0571","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504388","12.191","0.002","26.626","0.005","7.2551","0.0015","90","","103.22","0.03","90","","2292.6","0.8","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.57 N6 Ni0.43 O2 S4 -","- C20 H11 Au0.5709 N6 Ni0.43 O2 S4 -","- C80 H44 Au2.2836 N24 Ni1.72 O8 S16 -","4","1","","Ren, Xiaoming; Sui, Yunxia; Liu, Guangxiang; Xie, Jingli","Observation of intermolecular charge transfer in a quasi-one-dimensional molecular alloy system.","The journal of physical chemistry. A","2008","112","35","8009","8014","10.1021/jp8009194","","","0.71073","MoKα","","0.043","0.0338","","","0.0839","0.0865","","","","","","1.161","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504401","13.318","0.001","13.946","0.001","17.017","0.001","76.88","0.009","68.233","0.009","83.948","0.008","2857.9","0.4","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C65 H59.5 B2 F7 Ni O P3 -","- C65 H59.5 B2 F7 Ni O P3 -","- C130 H119 B4 F14 Ni2 O2 P6 -","2","1","","Saraev, V. V.; Kraikivskii, P. B.; Svoboda, I.; Kuzakov, A. S.; Jordan, R. F.","Synthesis, molecular structure, and EPR analysis of the three-coordinate Ni(I) complex [Ni(PPh3)3][BF4].","The journal of physical chemistry. A","2008","112","48","12449","12455","10.1021/jp802462x","","","0.71073","MoKα","","0.1449","0.0662","","","0.1265","0.1577","","","","","","0.987","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1504405","7.472","0.002","8.749","0.002","13.864","0.006","90","","102.48","0.03","90","","884.9","0.5","133","2","133","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 N2 -","- C12 H8 N2 -","- C48 H32 N8 -","4","1","","Druzhinin, Sergey I.; Kovalenko, Sergey A.; Senyushkina, Tamara A.; Demeter, Attila; Machinek, Reinhard; Noltemeyer, Mathias; Zachariasse, Klaas A.","Intramolecular charge transfer with the planarized 4-cyanofluorazene and its flexible counterpart 4-cyano-N-phenylpyrrole. Picosecond fluorescence decays and femtosecond excited-state absorption.","The journal of physical chemistry. A","2008","112","36","8238","8253","10.1021/jp8037413","","","0.71073","MoKα","","0.0424","0.0359","","","0.0859","0.0893","","","","","","1.107","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504406","12.839","0.003","11.055","0.002","12.213","0.003","90","","90","","90","","1733.5","0.7","153","2","153","2","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C11 H8 N2 -","- C11 H8 N2 -","- C88 H64 N16 -","8","0.5","","Druzhinin, Sergey I.; Kovalenko, Sergey A.; Senyushkina, Tamara A.; Demeter, Attila; Machinek, Reinhard; Noltemeyer, Mathias; Zachariasse, Klaas A.","Intramolecular charge transfer with the planarized 4-cyanofluorazene and its flexible counterpart 4-cyano-N-phenylpyrrole. Picosecond fluorescence decays and femtosecond excited-state absorption.","The journal of physical chemistry. A","2008","112","36","8238","8253","10.1021/jp8037413","","","0.71073","mokα","","0.0542","0.0519","","0.1341","0.1302","","","","1.062","1.058","1.058","","","","","has coordinates","189845","2020-10-21","18:00:00",""
"1504407","8.3395","0.0003","8.5023","0.0003","17.1507","0.0005","90","","90","","90","","1216.07","0.07","100","2","100","2","","","","","","","synthesis as described","5","P b c a","-P 2ac 2ab","61","","","","- C6 H16 Cu2 N4 O6 -","- C6 H16 Cu2 N4 O6 -","- C24 H64 Cu8 N16 O24 -","4","0.5","","Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri","A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions.","The journal of physical chemistry. A","2008","112","38","9050","9067","10.1021/jp804865j","","x-ray","0.71073","MoKα","","0.038","0.021","","","","0.029","","","","","","1.618","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504408","8.3459","0.0002","8.5084","0.0002","17.1684","0.0004","90","","90","","90","","1219.13","0.05","100","2","100","2","","","","","","","synthesis as described","5","P b c a","-P 2ac 2ab","61","","","","- C6 H16 Cu2 N4 O6 -","- C6 H16 Cu2 N4 O6 -","- C24 H64 Cu8 N16 O24 -","4","0.5","","Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri","A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions.","The journal of physical chemistry. A","2008","112","38","9050","9067","10.1021/jp804865j","","x-ray","0.71073","MoKα","","0.026","0.02","","","","0.028","","","","","","1.692","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504409","8.8024","0.0003","8.0562","0.0002","9.2531","0.0003","90","","104.818","0.001","90","","634.35","0.03","100","2","100","2","","","","","","","synthesis as described","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H16 Cu2 N4 O8 -","- C6 H16 Cu2 N4 O8 -","- C12 H32 Cu4 N8 O16 -","2","0.5","","Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri","A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions.","The journal of physical chemistry. A","2008","112","38","9050","9067","10.1021/jp804865j","","x-ray","0.71073","MoKα","","0.032","0.017","","","","0.018","","","","","","0.977","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504410","8.4758","0.0003","8.7735","0.0003","8.3445","0.0003","90","","99.616","0.002","90","","611.8","0.04","100","2","100","2","","","","","","","synthesis as described","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H18 Cu2 N2 O6 -","- C8 H18 Cu2 N2 O6 -","- C16 H36 Cu4 N4 O12 -","2","0.5","","Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri","A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions.","The journal of physical chemistry. A","2008","112","38","9050","9067","10.1021/jp804865j","","x-ray","0.71073","MoKα","","0.021","0.013","","","","0.017","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504411","10.1077","0.0002","12.2492","0.0004","12.9943","0.0003","90","","90","","90","","1608.84","0.07","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H15 Au Cl P -","- C18 H15 Au Cl P -","- C72 H60 Au4 Cl4 P4 -","4","1","","Borissova, Alexandra O.; Korlyukov, Alexander A.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.","Estimation of dissociation energy in donor-acceptor complex AuCl x PPh3 via topological analysis of the experimental electron density distribution function.","The journal of physical chemistry. A","2008","112","46","11519","11522","10.1021/jp807258d","","","0.71073","MoKα","","0.0315","0.023","","","0.0437","0.0463","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504412","9.894","0.003","13.952","0.004","14.722","0.004","106.546","0.003","106.556","0.003","103.482","0.003","1754.7","0.9","193","2","193","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H16 N2 S4 -","- C18 H16 N2 S4 -","- C72 H64 N8 S16 -","4","2","","Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie","Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study.","The journal of physical chemistry. A","2008","112","51","13672","13678","10.1021/jp8073283","","","0.7107","MoKα","","0.0871","0.0619","","","0.1032","0.1125","","","","","","1.147","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504413","9.127","0.0015","11.4047","0.0015","11.902","0.0018","71.207","0.011","82.276","0.012","79.411","0.012","1149.1","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H17 F3 N2 O3 S5 -","- C19 H17 F3 N2 O3 S5 -","- C38 H34 F6 N4 O6 S10 -","2","1","","Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie","Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study.","The journal of physical chemistry. A","2008","112","51","13672","13678","10.1021/jp8073283","","","0.7107","MoKα","","0.0646","0.0495","","","0.1115","0.1202","","","","","","1.077","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504414","21.068","0.005","14.014","0.003","14.368","0.003","90","","106.74","0.006","90","","4062.3","1.6","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C17 H13 F3 N2 O3 S5 -","- C17 H13 F3 N2 O3 S5 -","- C136 H104 F24 N16 O24 S40 -","8","1","","Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie","Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study.","The journal of physical chemistry. A","2008","112","51","13672","13678","10.1021/jp8073283","","","0.7107","MoKα","","0.1137","0.0823","","","0.1698","0.1856","","","","","","1.115","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504415","12.3485","0.0008","13.1326","0.001","15.2098","0.0013","69.981","0.013","67.801","0.013","62.584","0.012","1984.2","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C33 H30 Cl2 N4 O9 S8 -","- C33 H30 Cl2 N4 O9 S8 -","- C66 H60 Cl4 N8 O18 S16 -","2","1","","Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie","Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study.","The journal of physical chemistry. A","2008","112","51","13672","13678","10.1021/jp8073283","","","0.7107","MoKα","","0.0828","0.0599","","","0.1237","0.1352","","","","","","1.116","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505059","6.8955","0.0005","5.9218","0.0005","7.2123","0.0005","90","","114.141","0.005","90","","268.75","0.04","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl H4 N O -","- Cl H4 N O -","- Cl4 H16 N4 O4 -","4","1","","Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.","Are halide...halide contacts a feature of rock-salts only?","The journal of physical chemistry. A","2007","111","6","1091","1095","10.1021/jp066049u","","","0.71073","MoKα","","0.024","0.0176","","","0.0448","0.0489","","","","","","1","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505060","13.3063","0.0002","31.7409","0.0006","13.5077","0.0002","90","","110.924","0.0004","90","","5328.81","0.15","296.2","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C51 H31 Eu F18 O8 P2 -","- C51 H31 Eu F18 O8 P2 -","- C204 H124 Eu4 F72 O32 P8 -","4","1","","Nakamura, Kazuki; Hasegawa, Yasuchika; Kawai, Hideki; Yasuda, Naoki; Kanehisa, Nobuko; Kai, Yasushi; Nagamura, Toshihiko; Yanagida, Shozo; Wada, Yuji","Enhanced lasing properties of dissymmetric Eu(III) complex with bidentate phosphine ligands.","The journal of physical chemistry. A","2007","111","16","3029","3037","10.1021/jp067672h","","","0.7107","MoKα","","","0.0671","","","","0.1429","","","","","","1.247","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505063","5.8915","0.0002","6.8875","0.0002","8.2113","0.0002","73.895","0.001","79.228","0.001","85.917","0.003","314.412","0.016","113","0.2","113","0.2","","","","","","","see text","4","P -1","-P 1","2","","","","- C8 H18 N4 S2 -","- C8 H18 N4 S2 -","- C8 H18 N4 S2 -","1","0.5","","Munshi, Parthapratim; Cameron, Elinor; Row, Tayur N Guru; Ferrara, Joseph D.; Cameron, T. Stanley","Investigation of inter-ion interactions in N,N,N',N'-tetramethylethylenediammonium dithiocyanate via experimental and theoretical charge density studies.","The journal of physical chemistry. A","2007","111","32","7888","7897","10.1021/jp068554x","","x-ray","0.71073","MoKα","","0.0288","0.0187","","","","0.0174","","","","","","1.6901","","","","has coordinates","191011","2020-10-21","18:00:00",""
"1505065","3.759","0.0008","10.307","0.002","17.29","0.004","90","","90","","90","","669.9","0.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H7 N3 O2 -","- C6 H7 N3 O2 -","- C24 H28 N12 O8 -","4","1","","Kolev, Tsonko; Koleva, Bojidarka B.; Spiteller, Michael; Mayer-Figge, Heike; Sheldrick, William S.","2-amino-4-nitroaniline, a known compound with unexpected properties.","The journal of physical chemistry. A","2007","111","40","10084","10089","10.1021/jp068761x","","","0.71073","MoKα","","0.0471","0.0388","","","0.1037","0.1085","","","","","","1.07","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505093","9.2803","0.0019","18.613","0.002","15.189","0.002","90","","93.9","0.02","90","","2617.6","0.7","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H52 N4 O16 Re4 -","- C48 H52 N4 O16 Re4 -","- C96 H104 N8 O32 Re8 -","2","0.5","","Thanasekaran, P.; Wu, Jing-Yun; Manimaran, Bala; Rajendran, T.; Chang, I-Jy; Rajagopal, S.; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh","Aggregate of alkoxy-bridged Re(I)-rectangles as a probe for photoluminescence quenching.","The journal of physical chemistry. A","2007","111","43","10953","10960","10.1021/jp0742315","","","0.71073","MoKα","","0.0627","0.0307","","","0.0712","0.0786","","","","","","1.036","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505103","10.9541","0.0003","7.5673","0.0002","14.1753","0.0003","90","","101.63","0.002","90","","1150.91","0.05","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C2 H10 N8 O6 S2 Zn -","- C2 H10 N8 O6 S2 Zn -","- C8 H40 N32 O24 S8 Zn4 -","4","0.5","","Novaković, Sladjana B; Bogdanović, Goran A; Fraisse, Bernard; Ghermani, Nour Eddine; Bouhmaida, Nouzha; Spasojević-de Biré, Anne","Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex.","The journal of physical chemistry. A","2007","111","51","13492","13505","10.1021/jp075456i","","","0.71073","MoKα","","0.0189","0.0189","","","0.044","0.044","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505110","6.062","0.0013","8.22","0.0018","14.48","0.003","85.41","0.004","89.54","0.004","83.89","0.004","715.1","0.3","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C36 H22 F10 -","- C36 H22 F10 -","- C36 H22 F10 -","1","0.5","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71069","MoKα","","0.0704","0.0489","","","0.1385","0.1622","","","","","","0.923","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505111","9.582","0.004","11.523","0.005","12.89","0.005","85.425","0.008","84.296","0.009","75.81","0.008","1370.7","1","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H14 F2 -","- C18 H14 F2 -","- C72 H56 F8 -","4","2","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71073","MoKα","","0.1948","0.0663","","","0.1169","0.1642","","","","","","0.928","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505112","6.752","0.003","7.414","0.003","7.515","0.003","85.677","0.008","73.17","0.008","79.341","0.007","353.8","0.3","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H12 F4 -","- C18 H12 F4 -","- C18 H12 F4 -","1","0.5","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71069","MoKα","","0.0863","0.0605","","","0.1621","0.1844","","","","","","1.079","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505113","6.9822","0.0008","7.2167","0.0009","7.3338","0.0009","88.901","0.002","79.877","0.002","77.54","0.002","355.15","0.07","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H10 F6 -","- C18 H10 F6 -","- C18 H10 F6 -","1","0.5","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71073","MoKα","","0.0497","0.0483","","","0.1321","0.1352","","","","","","1.085","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505114","5.9392","0.0013","8.1021","0.0018","8.5594","0.0019","80.335","0.003","78.54","0.004","73.542","0.004","384.39","0.15","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H6 F10 -","- C18 H6 F10 -","- C18 H6 F10 -","1","0.5","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71073","MoKα","","0.0462","0.0422","","","0.1446","0.1492","","","","","","1.134","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505115","6.0911","0.0018","8.179","0.003","14.72","0.005","78.667","0.005","87.639","0.005","83.47","0.006","714.2","0.4","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H11 F5 -","- C18 H11 F5 -","- C36 H22 F10 -","2","1","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71073","MoKα","","0.1188","0.0655","","","0.165","0.191","","","","","","1.016","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505688","17.4953","0.0009","17.5283","0.0009","30.01","0.002","90","","96.766","0.005","90","","9138.9","0.9","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C91 H130 Cl2 N6 O6 Zn2 -","- C91 H130 Cl2 N6 O6 Zn2 -","- C364 H520 Cl8 N24 O24 Zn8 -","4","1","","Görner, Helmut; Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni","Photoinduced intramolecular proton transfer of phenol-containing ligands and their zinc complexes.","The journal of physical chemistry. A","2006","110","8","2587","2594","10.1021/jp053662p","","","0.71073","MoKα","","0.0999","0.0814","","","0.1664","0.1744","","","","","","1.166","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505698","9.376","0.004","18.932","0.008","20.837","0.008","96.88","0.04","101.14","0.04","104.49","0.04","3458","3","177","2","177","2","","","","","","","chemical synthesis","8","P -1","-P 1","2","Zn(II) complex","","","- C69 H78 B2 Cl2 F4 N10 O10 Zn -","- C69 H78 B2 Cl2 F4 N10 O10 Zn -","- C138 H156 B4 Cl4 F8 N20 O20 Zn2 -","2","1","","Harriman, Anthony; Rostron, James P.; Cesario, Michèle; Ulrich, Gilles; Ziessel, Raymond","Electron transfer in self-assembled orthogonal structures.","The journal of physical chemistry. A","2006","110","26","7994","8002","10.1021/jp054992c","","","0.947","synchrotronDCI","","0.0399","0.0398","","0.1049","","0.1048","","","1.042","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505723","7.558","0.002","4.9822","0.0014","16.015","0.004","90","","92.395","0.006","90","","602.5","0.3","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H3 Cl O4 -","- C4 H3 Cl O4 -","- C16 H12 Cl4 O16 -","4","1","","Wong, Alan; Pike, Kevin J.; Jenkins, Rob; Clarkson, Guy J.; Anupõld, Tiit; Howes, Andrew P.; Crout, David H. G.; Samoson, Ago; Dupree, Ray; Smith, Mark E.","Experimental and theoretical 17O NMR study of the influence of hydrogen-bonding on C=O and O-H oxygens in carboxylic solids.","The journal of physical chemistry. A","2006","110","5","1824","1835","10.1021/jp055807y","","","0.71073","MoKα","","0.0423","0.031","","","0.0734","0.077","","","","","","0.985","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505724","17.4135","0.0011","10.5109","0.0007","17.2309","0.0011","90","","96.324","0.001","90","","3134.6","0.4","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","tris(N,N-diethyldithiocarbamate)(2,2'-Bipyridyl)ytterbium(III)","","- C25 H38 N5 S6 Yb -","- C25 H38 N5 S6 Yb -","- C100 H152 N20 S24 Yb4 -","4","1","","Liu, G. K.; Jensen, M. P.; Almond, P. M.","Systematic behavior of charge-transfer transitions and energy level variation in soft donor complexes of the trivalent lanthanides.","The journal of physical chemistry. A","2006","110","6","2081","2088","10.1021/jp0558674","","","0.71073","MoKα","","0.0392","0.025","","","0.0495","0.0526","","","","","","1.009","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505726","7.827","0.0005","4.8647","0.0005","20.2212","0.0016","90","0.008","92.791","0.006","90","0.007","769.03","0.11","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 -","- C24 H16 -","- C48 H32 -","2","0.5","","Santos, Rui C.; Bernardes, Carlos E. S.; Diogo, Hermínio P; Piedade, M Fátima M; Canongia Lopes, José N; Minas da Piedade, Manuel E.","Energetics of the thermal dimerization of acenaphthylene to heptacyclene.","The journal of physical chemistry. A","2006","110","6","2299","2307","10.1021/jp056275o","","","1.5418","CuKα","","0.049","0.0367","","","0.0858","0.0909","","","","","","1.015","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505728","5.7128","0.0014","14.346","0.004","6.9722","0.0017","90","","97.468","0.003","90","","566.6","0.3","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C16 H16 Co2 N8 O4 S4 -","- C16 H16 Co2 N8 O4 S4 -","- C16 H16 Co2 N8 O4 S4 -","1","0.25","","Shi, Jing-Min; Sun, You-Min; Zhang, Xia; Yi, Long; Cheng, Peng; Liu, Lian-Dong","Magnetic study on a two-dimensional coordination polymer with mixed bridging ligands.","The journal of physical chemistry. A","2006","110","24","7677","7681","10.1021/jp056487l","","","0.71073","MoKα","","0.036","0.0317","","","0.0771","0.0789","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505729","11.1557","0.0008","12.5428","0.0009","8.0282","0.0006","90","","97.45","0.001","90","","1113.85","0.14","213","2","213","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C15 H9 F3 -","- C15 H9 F0.96 -","- C60 H36 F3.84 -","4","1","","Wang, Xianlong; Mallory, Frank B.; Mallory, Clelia W.; Beckmann, Peter A.; Rheingold, Arnold L.; Francl, Michelle M.","CF3 rotation in 3-(trifluoromethyl)phenanthrene. X-ray diffraction and ab initio electronic structure calculations.","The journal of physical chemistry. A","2006","110","11","3954","3960","10.1021/jp056662y","","","0.71073","MoKα","","0.0492","0.0409","","","0.1181","0.1249","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505734","9.5714","0.0002","9.5714","0.0002","9.5714","0.0002","90","","90","","90","","876.85","0.03","100","2","100","2","","","","","","","","3","P a -3","-P 2ac 2ab 3","205","","","","- C12 H12 Cr -","- C12 H12 Cr -","- C48 H48 Cr4 -","4","0.166667","","Lyssenko, Konstantin A.; Korlyukov, Alexander A.; Golovanov, Denis G.; Ketkov, Sergey Yu; Antipin, Mikhail Yu","Estimation of the barrier to rotation of benzene in the (eta 6-C6H6)2Cr crystal via topological analysis of the electron density distribution function.","The journal of physical chemistry. A","2006","110","20","6545","6551","10.1021/jp057516v","","","0.71073","MoKα","","0.0498","0.0295","","","0.0564","0.0751","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505735","33.46","0.01","8.032","0.002","48.84","0.01","90","","103.43","0.03","90","","12767","6","294","","294","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C34 H24 N2 O4 S6 -","- C34 H24 N2 O4 S6 -","- C544 H384 N32 O64 S96 -","16","2","","Jousselme, Bruno; Blanchard, Philippe; Allain, Magali; Levillain, Eric; Dias, Marylène; Roncali, Jean","Structural control of the electronic properties of photodynamic azobenzene-derivatized pi-conjugated oligothiophenes.","The journal of physical chemistry. A","2006","110","10","3488","3494","10.1021/jp060254s","","","0.71073","MoKα","","0.285","0.107","","0.477","","0.159","","","3.297","","","1.376","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505746","8.823","0.003","13.007","0.005","14.424","0.006","81.912","0.006","80.385","0.006","74.07","0.007","1561.5","1","180","2","180","2","","","","","","","","5","P -1","-P 1","2","","","","- C39.5 H25.5 Mg N9.5 O -","- C39.5 H20.5 Mg N9.5 O -","- C79 H41 Mg2 N19 O2 -","2","1","","Wong, Alan; Ida, Ramsey; Mo, Xin; Gan, Zhehong; Poh, Jennifer; Wu, Gang","Solid-state 25Mg NMR spectroscopic and computational studies of organic compounds. square-pyramidal magnesium(II) ions in aqua(magnesium) phthalocyanine and chlorophyll a.","The journal of physical chemistry. A","2006","110","33","10084","10090","10.1021/jp061350w","","","0.71073","MoKα","","0.2174","0.0655","","","0.0931","0.1156","","","","","","0.778","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505760","6.8991","0.001","7.2227","0.0011","31.435","0.005","93.322","0.003","93.237","0.003","93.007","0.003","1558.8","0.4","183","2","163","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H17 N O3 -","- C19 H17 N O3 -","- C76 H68 N4 O12 -","4","2","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes.","The journal of physical chemistry. A","2006","110","50","13379","13387","10.1021/jp064937j","","","0.71073","MoKα","","0.1599","0.0807","","","0.2068","0.246","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505761","8.0445","0.0009","8.5236","0.0009","14.1707","0.0015","74.95","0.002","82.264","0.002","77.374","0.002","912.51","0.17","183","2","183","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H23 N O3 -","- C22 H23 N O3 -","- C44 H46 N2 O6 -","2","1","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes.","The journal of physical chemistry. A","2006","110","50","13379","13387","10.1021/jp064937j","","","0.71073","MoKα","","0.0726","0.0573","","","0.1614","0.1878","","","","","","0.82","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505762","14.193","0.004","7.299","0.002","17.052","0.005","90","","95.895","0.005","90","","1757.2","0.9","183","2","183","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C21 H21 N O3 -","- C21 H21 N O3 -","- C84 H84 N4 O12 -","4","2","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes.","The journal of physical chemistry. A","2006","110","50","13379","13387","10.1021/jp064937j","","","0.71069","MoKα","","0.1209","0.096","","","0.2503","0.2656","","","","","","1.114","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506369","14.107","0.001","14.121","0.001","16.871","0.001","86.52","0.01","72.52","0.01","73.3","0.01","3069.2","0.4","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C64 H80 N8 Ni O8 -","- C64 H80 N8 Ni O8 -","- C128 H160 N16 Ni2 O16 -","2","1","","Gunaratne, Tissa C.; Gusev, Alexey V.; Peng, Xinzhan; Rosa, Angela; Ricciardi, Giampaolo; Baerends, Evert Jan; Rizzoli, Corrado; Kenney, Malcolm E.; Rodgers, Michael A. J.","Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies.","The journal of physical chemistry. A","2005","109","10","2078","2089","10.1021/jp0457444","","","0.71073","MoKα","","0.141","0.0664","","0.2309","","0.1723","","","1.043","","","1.093","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506371","10.9367","0.0003","11.2973","0.0003","11.4492","0.0003","110.738","0.001","109.796","0.001","104.578","0.001","1128.32","0.06","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H64 N4 O4 P2 Pt -","- C44 H64 N4 O4 P2 Pt -","- C44 H64 N4 O4 P2 Pt -","1","0.5","","Cooper, Thomas M.; Hall, Benjamin C.; McLean, Daniel G.; Rogers, Joy E.; Burke, Aaron R.; Turnbull, Kenneth; Weisner, Andrew; Fratini, Albert; Liu, Yao; Schanze, Kirk S.","Structure-optical property relationships in organometallic sydnones.","The journal of physical chemistry. A","2005","109","6","999","1007","10.1021/jp046806t","","","0.71073","MoKα","","0.0244","0.0244","","","0.0592","0.0593","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506372","6.744","0.002","6.79","0.002","19.472","0.007","90","","95.159","0.006","90","","888","0.5","173","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0377","0.0362","","","0.1011","0.103","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506373","6.7679","0.0019","6.779","0.002","19.487","0.006","90","","95.446","0.005","90","","890","0.5","148","2","148","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0393","0.0349","","","0.099","0.1043","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506374","6.774","0.003","6.803","0.003","19.441","0.009","90","","95.329","0.007","90","","892","0.7","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Urotropine-N-oxide^.^Formic Acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0407","0.0365","","","0.099","0.1028","","","","","","1.204","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506375","6.787","0.002","6.802","0.002","19.532","0.007","90","","95.266","0.006","90","","897.9","0.5","198","2","198","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0386","0.0355","","","0.0992","0.103","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506376","6.831","0.004","6.838","0.004","19.525","0.011","90","","95.482","0.01","90","","907.8","0.9","223","2","223","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0397","0.0367","","","0.1074","0.111","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506377","6.7989","0.0005","6.8226","0.0004","19.4639","0.0013","90","","95.102","0.001","90","","899.28","0.1","248","2","248","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0501","0.0398","","","0.1039","0.1126","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506378","6.8272","0.0013","6.8456","0.0013","19.484","0.004","90","","94.983","0.003","90","","907.2","0.3","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","urotropine-N-oxide^.^formic acid","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","","","0.71073","MoKα","","0.0555","0.0409","","","0.1056","0.1153","","","","","","1.017","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506379","6.726","","6.732","","19.418","","90","","95.391","","90","","875.347","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H14 N4 O3 -","- C7 H14 N4 O3 -","- C28 H56 N16 O12 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","Electron and nuclear positions in the short hydrogen bond in urotropine-N-oxide.formic acid.","The journal of physical chemistry. A","2005","109","9","1911","1919","10.1021/jp047187r","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506380","4.0567","0.0012","5.9409","0.0017","30.223","0.009","90","","91.019","0.004","90","","728.3","0.4","103","2","103","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0366","0.0335","","","0.0771","0.0778","","","","","","1.331","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506381","4.0688","0.001","5.9466","0.0015","30.253","0.008","90","","90.982","0.004","90","","731.9","0.3","123","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0583","0.0574","","","0.1491","0.1495","","","","","","1.452","","","","has coordinates,has disorder","201954","2020-10-21","18:00:00",""
"1506382","4.0778","0.0011","5.9724","0.0017","30.243","0.008","90","","90.893","0.004","90","","736.5","0.3","148","2","148","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0626","0.0612","","","0.1532","0.1537","","","","","","1.428","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506383","4.096","0.0013","5.9745","0.0019","30.157","0.01","90","","90.852","0.005","90","","737.9","0.4","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0473","0.0422","","","0.1007","0.1021","","","","","","1.344","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506384","4.1049","0.0006","5.9933","0.0009","30.179","0.005","90","","90.878","0.002","90","","742.4","0.2","198","2","198","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0607","0.0549","","","0.1263","0.128","","","","","","1.337","","","","has coordinates,has disorder","201954","2020-10-21","18:00:00",""
"1506385","4.1049","0.0006","5.9933","0.0009","30.179","0.005","90","","90.878","0.002","90","","742.4","0.2","248","2","248","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.046","0.0421","","","0.0982","0.1001","","","","","","0.927","","","","has coordinates,has disorder","201954","2020-10-21","18:00:00",""
"1506386","4.1049","0.0006","5.9933","0.0009","30.179","0.005","90","","90.878","0.002","90","","742.4","0.2","301","2","301","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","4-iodobenzoic acid","","- C7 H5 I O2 -","- C7 H5 I O2 -","- C28 H20 I4 O8 -","4","1","","Nygren, Cara L.; Wilson, Chick C.; Turner, John F. C.","On the solid state structure of 4-iodobenzoic acid.","The journal of physical chemistry. A","2005","109","11","2586","2593","10.1021/jp047189b","","","0.71073","MoKα","","0.0591","0.0507","","","0.1147","0.117","","","","","","1.383","","","","has coordinates,has disorder","201954","2020-10-21","18:00:00",""
"1506397","9.9583","0.0007","5.7946","0.0004","23.2137","0.0017","90","","101.697","0.002","90","","1311.71","0.16","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hydrochloride salt of 2-(2',4'-dinitrobenzyl)pyridine","","- C12 H10 Cl N3 O4 -","- C12 H10 Cl N3 O4 -","- C48 H40 Cl4 N12 O16 -","4","1","","Naumov, Pance; Sakurai, Kenji; Ishikawa, Tadahiko; Takahashi, Junichi; Koshihara, Shin-ya; Ohashi, Yuji","Intramolecular nitro-assisted proton transfer in photoirradiated 2-(2',4'-dinitrobenzyl)pyridine: polarized optical spectroscopic study and electronic structure calculations.","The journal of physical chemistry. A","2005","109","32","7264","7275","10.1021/jp0520392","","","0.71073","MoKα","","0.1187","0.0591","","","0.1229","0.1499","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506398","7.0665","0.0005","7.1523","0.0005","13.3112","0.0009","76.813","0.001","86.607","0.001","69.37","0.001","612.86","0.07","173","2","173","2","","","","","","","","5","P -1","-P 1","2","Tetrachlorocyclopentadienylniobium(V) THF adduct","","","- C9 H13 Cl4 Nb O -","- C9 H13 Cl4 Nb O -","- C18 H26 Cl8 Nb2 O2 -","2","1","","Lo, Andy Y. H.; Bitterwolf, Thomas E.; Macdonald, Charles L. B.; Schurko, Robert W.","Solid-state 93Nb and 13C NMR investigations of half-sandwich niobium(I) and niobium(V) cyclopentadienyl complexes.","The journal of physical chemistry. A","2005","109","32","7073","7087","10.1021/jp0521499","","","0.71069","MoKα","","0.0305","0.0285","","","0.0657","0.0667","","","","","","1.05","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506399","17.404","0.002","8.678","0.002","4.856","0.001","90","","90","","90","","733.4","0.2","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","152002","Benzonitrile-BF3","","- C7 H5 B F3 N -","- C7 H5 B F3 N -","- C28 H20 B4 F12 N4 -","4","0.5","","Phillips, J. A.; Giesen, D. J.; Wells, N. P.; Halfen, J. A.; Knutson, C. C.; Wrass, J. P.","Condensed-phase effects on the structural properties of C6H5CN-BF3 and (CH3)3CCN-BF3: IR spectra, crystallography, and computations.","The journal of physical chemistry. A","2005","109","36","8199","8208","10.1021/jp052495q","","x-ray","0.71073","MoKα","","0.0432","0.0378","","","0.1036","0.1079","","","","","","1.118","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506405","10.764","0.002","12.387","0.002","16.56","0.003","87.73","0.03","76.22","0.03","80.64","0.03","2115.9","0.7","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","","","- C49 H39 B Cu F4 N3 P2 -","- C49 H39 B Cu F4 N3 P2 -","- C98 H78 B2 Cu2 F8 N6 P4 -","2","1","","Waterland, Mark R.; Howell, Sarah L.; Gordon, Keith C.; Burrell, Anthony K.","Structural changes upon photoexcitation into the metal-to-ligand charge-transfer state of [Cu(pqx)(PPh3)2]+ probed by resonance Raman spectroscopy and density functional theory.","The journal of physical chemistry. A","2005","109","39","8826","8833","10.1021/jp052954n","","","0.71073","MoKα","","0.1107","0.0604","","","0.182","0.2424","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506409","6.67","0.001","11.506","0.002","12.975","0.002","90","","114.56","0.05","90","","905.7","0.4","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1-N-methyl-2-(phenylazo)imidazole","","- C10 H10 N4 -","- C10 H10 N4 -","- C40 H40 N16 -","4","1","","Otsuki, Joe; Suwa, Kazuya; Narutaki, Koichi; Sinha, Chittaranjan; Yoshikawa, Isao; Araki, Koji","Photochromism of 2-(phenylazo)imidazoles.","The journal of physical chemistry. A","2005","109","35","8064","8069","10.1021/jp0531917","","","1.5418","CuKα","","0.066","0.0598","","","0.1828","0.199","","","","","","1.114","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506412","11.272","0.003","14.504","0.003","17.102","0.003","84.537","0.015","86.253","0.018","81.33","0.02","2747.8","1.1","298","2","298","2","","","","","","","","2","P -1","-P 1","2","(Z)-6","(Z)-2-tert-Butyl-9-(2,2,2-triphenylethylidene)fluorene","","- C37 H32 -","- C37 H32 -","- C148 H128 -","4","2","","Barr, James W.; Bell, Thomas W.; Catalano, Vincent J.; Cline, Joseph I.; Phillips, Daniel J.; Procupez, Rolando","Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene.","The journal of physical chemistry. A","2005","109","51","11650","11654","10.1021/jp054345l","","","0.71073","MoKα","","0.146","0.0608","","","0.1065","0.1351","","","","","","1.017","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506413","12.221","0.001","17.921","0.002","13.524","0.003","90","","107.82","0.01","90","","2819.8","0.8","293","2","293","2","","","","","","","","2","P 1 21 1","P 2yb","4","(E)-6","(E)-2-tert-Butyl-9-(2,2,2-triphenylethylidene)fluorene","","- C37 H32 -","- C37 H32 -","- C148 H128 -","4","2","","Barr, James W.; Bell, Thomas W.; Catalano, Vincent J.; Cline, Joseph I.; Phillips, Daniel J.; Procupez, Rolando","Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene.","The journal of physical chemistry. A","2005","109","51","11650","11654","10.1021/jp054345l","","","0.71073","MoKα","","0.1177","0.0599","","","0.1463","0.1809","","","","","","1.017","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506414","7.483","0.001","7.636","0.002","18.212","0.003","90","","90","","90","","1040.6","0.4","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","4-Bromo-3-(1'H-indol-3'-yl)-maleimide","","- C12 H7 Br N2 O2 -","- C12 H7 Br N2 O2 -","- C48 H28 Br4 N8 O8 -","4","1","","Kaletas, Basak Kükrer; Joshi, Hem C.; van der Zwan, Gert; Fanti, Marianna; Zerbetto, Francesco; Goubitz, Kees; De Cola, Luisa; König, Burkhard; Williams, René M","Asymmetric indolylmaleimide derivatives and their complexation with zinc(II)-cyclen.","The journal of physical chemistry. A","2005","109","42","9443","9455","10.1021/jp054651z","","","1.5418","CuKα","","0.088","0.087","","0.127","","0.126","","","0.938","","","0.951","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1506415","9.2709","0.0009","32.431","0.003","11.698","0.002","90","","110.714","0.007","90","","3289.8","0.7","293","2","293","2","","","","","","","synthesis as described","3","P 1 21/a 1","-P 2yab","14","","","","- C36 H51 N7 -","- C36 H51 N7 -","- C144 H204 N28 -","4","1","","Moore, Evan G.; Bernhardt, Paul V.; Fürstenberg, Alexandre; Riley, Mark J.; Vauthey, Eric","Intra- vs intermolecular photoinduced electron transfer reactions of a macrocyclic donor-acceptor dyad.","The journal of physical chemistry. A","2005","109","51","11715","11723","10.1021/jp0547414","","x-ray","0.71073","MoKα","","0.4912","0.0618","","","0.0872","0.1884","","","","","","0.891","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507136","22.261","0.009","7.709","0.003","20.227","0.008","90","","116.454","0.004","90","","3108","2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Coumarin 487","","","- C19 H23 N O2 -","- C19 H23 N O2 -","- C152 H184 N8 O16 -","8","2","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita","Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.","The journal of physical chemistry. A","2012","116","1","727","737","10.1021/jp209925y","","","0.71073","MoKα","","0.0758","0.0517","","","0.1184","0.136","","","","","","0.918","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507137","11.466","0.002","15.725","0.003","18.776","0.006","90","","119.73","0.02","90","","2939.8","1.3","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Coumarin 498","","","- C16 H17 N O4 S -","- C16 H17 N O4 S -","- C128 H136 N8 O32 S8 -","8","2","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita","Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.","The journal of physical chemistry. A","2012","116","1","727","737","10.1021/jp209925y","","","0.71073","MoKα","","0.0915","0.0515","","","0.1065","0.124","","","","","","1.057","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507138","11.4302","0.0008","13.0417","0.0009","10.2164","0.0007","90","","92.823","0.003","90","","1521.1","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Coumarin 510","","","- C20 H18 N2 O2 -","- C20 H18 N2 O2 -","- C80 H72 N8 O8 -","4","1","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita","Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.","The journal of physical chemistry. A","2012","116","1","727","737","10.1021/jp209925y","","","0.71073","MoKα","","0.088","0.0547","","","0.1378","0.154","","","","","","0.909","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507139","13.1252","0.0004","7.3464","0.0002","17.3911","0.0007","90","","97.2558","0.0012","90","","1663.47","0.1","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Coumarin 525","","","- C22 H18 N2 O3 -","- C22 H18 N2 O3 -","- C88 H72 N8 O12 -","4","1","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita","Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.","The journal of physical chemistry. A","2012","116","1","727","737","10.1021/jp209925y","","","0.71073","MoKα","","0.0794","0.0525","","","0.1191","0.1363","","","","","","1.018","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507140","7.9847","0.0003","14.6576","0.0006","14.3889","0.0006","90","","100.521","0.002","90","","1655.72","0.12","100","2","100","2","","","","","","","synthesis as described","3","P 1 21/n 1","-P 2yn","14","","","","- C12 O12 Ru3 -","- C12 O12 Ru3 -","- C48 O48 Ru12 -","4","1","","Farrugia, Louis J.; Senn, Hans Martin","On the unusual weak intramolecular C...C interactions in Ru3(CO)12: a case of bond path artifacts introduced by the multipole model?","The journal of physical chemistry. A","2012","116","1","738","746","10.1021/jp2100039","","x-ray","0.71073","MoKα","","0.017","0.014","","","","0.014","","","","","","1.458","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508254","9.8347","0.0002","12.3153","0.0002","13.6788","0.0002","94.438","0.001","108.137","0.001","94.692","0.001","1559.87","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C34 H47 N4 O Si1.5 -","- C34 H47 N4 O Si1.5 -","- C68 H94 N8 O2 Si3 -","2","1","","Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E.","Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines.","The journal of physical chemistry. A","2012","116","34","8718","8730","10.1021/jp3025182","","","0.71073","MoKα","","0.0523","0.0394","","","0.1058","0.1126","","","","","","1.335","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508255","12.9596","0.0002","17.7729","0.0005","21.9722","0.0006","78.856","0.001","74.009","0.001","72.145","0.001","4597.8","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C100 H110 N16 O3 Si4 -","- C100 H110 N16 O3 Si4 -","- C200 H220 N32 O6 Si8 -","2","1","","Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E.","Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines.","The journal of physical chemistry. A","2012","116","34","8718","8730","10.1021/jp3025182","","","0.71073","MoKα","","0.1345","0.0742","","","0.1897","0.235","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508256","14.3609","0.0012","19.9352","0.0016","21.5817","0.0018","87.529","0.002","74.499","0.002","76.1","0.002","5778","0.8","299","2","299","2","","","","","","","","5","P -1","-P 1","2","","","","- C132 H126 N24 O4 Si5 -","- C132 H126 N24 O4 Si5 -","- C264 H252 N48 O8 Si10 -","2","1","","Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E.","Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines.","The journal of physical chemistry. A","2012","116","34","8718","8730","10.1021/jp3025182","","","0.71073","MoKα","","0.2466","0.0673","","","0.085","0.1075","","","","","","0.814","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508257","20.251","0.002","20.251","0.002","20.251","0.002","90","","90","","90","","8305","1.4","100","2","100","2","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","- C108 H36 O110 Zn22 -","- C108 H36 O110 Zn22 -","- C108 H36 O110 Zn22 -","1","0.0208333","","Larsen, Randy W.; Wojtas, Lukasz","Photophysical studies of Ru(II)tris(2,2'-bipyridine) confined within a Zn(II)-trimesic acid polyhedral metal-organic framework.","The journal of physical chemistry. A","2012","116","30","7830","7835","10.1021/jp302979a","","","0.40656","","","0.1037","0.0987","","","0.2054","0.207","","","","","","0.932","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508258","6.749","0.0007","26.529","0.003","15.082","0.0016","90","","90","","90","","2700.3","0.5","293","2","293","2","","","","","","","","3","C m c a","-C 2ac 2","64","","","","- C14 H14 O6 -","- C14 H14 O6 -","- C112 H112 O48 -","8","","","Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F.","C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.","The journal of physical chemistry. A","2012","116","29","7718","7725","10.1021/jp304009g","","","0.71073","MoKα","","0.0721","0.0547","","","0.1354","0.1491","","","","","","1.067","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508259","20.363","0.003","9.604","0.0017","13.438","0.003","90","","114.767","0.004","90","","2386.3","0.8","172","2","172","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 Cl2 O4 -","- C12 H8 Cl2 O4 -","- C96 H64 Cl16 O32 -","8","1","","Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F.","C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.","The journal of physical chemistry. A","2012","116","29","7718","7725","10.1021/jp304009g","","","0.71073","MoKα","","0.0425","0.0306","","","0.0768","0.0833","","","","","","1.03","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508262","14.651","0.003","15.895","0.003","27.762","0.006","90","","101.73","0.03","90","","6330","2","123","2","123","1","","","","","","","see text","6","P 1 21/n 1","-P 2yn","14","B_PP","py-DPH2PH2(BF4)(H2O)","","- C37 H32 B F4 N2 O1.5 -","- C37 H32 B F4 N2 O1.5 -","- C296 H256 B8 F32 N16 O12 -","8","2","","Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P","Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features.","The journal of physical chemistry. A","2012","116","30","7880","7891","10.1021/jp3043158","","x-ray","0.71073","MoKα","","0.0814","0.0606","","","0.1772","0.1888","","","","","","1.523","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508263","7.925","0.0016","16.055","0.003","17.098","0.003","114.32","0.03","100.04","0.03","96.16","0.03","1912.8","0.9","293","2","293","2","","","","","","","see text","5","P -1","-P 1","2","F_Q_XT","MedBQNTH2 2(PF6)","","- C38 H30 F12 N2 P2 -","- C38 H30 F12.002 N2 P2 -","- C76 H60 F24.004 N4 P4 -","2","1","","Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P","Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features.","The journal of physical chemistry. A","2012","116","30","7880","7891","10.1021/jp3043158","","x-ray","0.71073","MoKα","","0.1512","0.0925","","","0.2342","0.2593","","","","","","1.487","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508540","14.6043","0.0005","22.5308","0.001","23.7796","0.0008","90","","90","","90","","7824.6","0.5","130","2","130","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","TAT001CF3","TAT001CF3","","- C21 H26 F3 N O -","- C21 H26 F3 N O -","- C336 H416 F48 N16 O16 -","16","2","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.2265","0.0766","","","0.1623","0.2286","","","","","","0.918","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508541","10.0062","0.001","11.1917","0.0009","16.797","0.0015","90","","102.784","0.004","90","","1834.4","0.3","130","2","130","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","HOArCH2pyCH3","HOArCH2pyCH3","","- C21 H29 N O -","- C21 H29 N O -","- C84 H116 N4 O4 -","4","1","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.1114","0.0624","","","0.1416","0.1693","","","","","","1.02","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508542","10.9713","0.0006","12.6281","0.0007","14.4453","0.0011","89.791","0.002","97.735","0.003","112.271","0.005","1832.8","0.2","130","2","130","2","","","","","","","","5","P -1","-P 1","2","HOARpyCF3","HOARpyCF3","","- C20 H24 F3 N O -","- C20 H24 F3 N O -","- C80 H96 F12 N4 O4 -","4","2","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.1131","0.065","","","0.1581","0.1825","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508543","9.625","0.0003","26.794","0.0004","6.906","0.0014","90","","90","","90","","1781","0.4","130","2","130","2","","","","","","","","4","P b c m","-P 2c 2b","57","HOArpyCH3","HOArpyCH3","","- C20 H27 N O -","- C20 H27 N O -","- C80 H108 N4 O4 -","4","0.5","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.1252","0.0607","","","0.13","0.152","","","","","","0.999","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508544","18.8396","0.0014","6.9526","0.00059","14.9354","0.0015","90","","107.219","0.0032","90","","1868.6","0.3","130","2","130","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","HOArpyNMe2","HOArpyNMe2","","- C21 H32 N2 O -","- C21 H32 N2 O -","- C84 H128 N8 O4 -","4","0.5","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.1318","0.0698","","","0.1687","0.1965","","","","","","0.975","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508545","6.043","0.0017","10.138","0.003","15.059","0.005","79.706","0.005","81.949","0.006","76.489","0.005","877.9","0.5","208","2","208","2","","","","","","","","4","P -1","-P 1","2","HOArpyNO2","","","- C19 H24 N2 O3 -","- C19 H24 N2 O3 -","- C38 H48 N4 O6 -","2","1","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.0965","0.0794","","","0.1589","0.1663","","","","","","1.208","","","","has coordinates","204147","2020-10-21","18:00:00",""
"1508821","6.95","0.005","7.4","0.005","17.571","0.012","92.119","0.012","96.424","0.013","90.191","0.011","897.4","1.1","183","2","183","2","","","","","","","","2","P 1","P 1","1","","","","- C26 H20 -","- C26 H20 -","- C52 H40 -","2","2","","Sonoda, Yoriko; Shimoi, Yukihiro; Goto, Midori; Tohnai, Norimitsu; Kanesato, Masatoshi","Fluorescence Properties of (E,E,E)-1,6-Di(n-naphthyl)-1,3,5-hexatriene (n = 1, 2): Effects of Internal Rotation.","The journal of physical chemistry. A","2013","117","3","566","578","10.1021/jp306103a","","","0.71069","MoKα","","0.1226","0.0828","","","0.1965","0.2195","","","","","","1.019","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508822","6.556","0.0014","7.272","0.0015","18.452","0.004","90","","90.519","0.004","90","","879.7","0.3","183","2","183","2","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- C26 H20 -","- C26 H20 -","- C52 H40 -","2","1","","Sonoda, Yoriko; Shimoi, Yukihiro; Goto, Midori; Tohnai, Norimitsu; Kanesato, Masatoshi","Fluorescence Properties of (E,E,E)-1,6-Di(n-naphthyl)-1,3,5-hexatriene (n = 1, 2): Effects of Internal Rotation.","The journal of physical chemistry. A","2013","117","3","566","578","10.1021/jp306103a","","","0.71073","MoKα","","0.0563","0.0483","","","0.121","0.1302","","","","","","1.045","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508825","8.2591","0.0001","12.7538","0.0002","14.1802","0.0002","90","","105.367","0.002","90","","1440.27","0.04","123","2","123","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C17 H11 B Br F2 N O -","- C17 H11 B Br F2 N O -","- C68 H44 B4 Br4 F8 N4 O4 -","4","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0275","0.0256","","","0.0693","0.071","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508826","8.3324","0.0001","12.3542","0.0002","14.6062","0.0002","90","","103.868","0.002","90","","1459.74","0.04","123","2","123","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C18 H14 B F2 N O2 -","- C18 H14 B F2 N O2 -","- C72 H56 B4 F8 N4 O8 -","4","2","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.03","0.0292","","","0.0806","0.0821","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508827","8.2951","0.0002","12.8843","0.0002","13.5914","0.0003","90","","103.305","0.002","90","","1413.61","0.05","123","2","123","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H14 B F2 N O -","- C18 H14 B F2 N O -","- C72 H56 B4 F8 N4 O4 -","4","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0384","0.0348","","","0.0988","0.103","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508828","7.7839","0.0005","8.172","0.0004","12.735","0.0007","77.081","0.004","80.031","0.005","76.88","0.005","762.54","0.08","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H11 B F5 N O -","- C18 H11 B F5 N O -","- C36 H22 B2 F10 N2 O2 -","2","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0398","0.0358","","","0.0978","0.1018","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508829","7.1119","0.0001","14.2344","0.0004","14.2595","0.0004","90","","100.811","0.002","90","","1417.92","0.06","123","2","123","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 B F2 N O -","- C18 H14 B F2 N O -","- C72 H56 B4 F8 N4 O4 -","4","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0663","0.0622","","","0.1668","0.1699","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508830","7.67122","0.00013","11.9542","0.0002","14.336","0.0003","90","","95.657","0.007","90","","1308.26","0.04","123","2","123","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C17 H12 B F2 N O -","- C17 H12 B F2 N O -","- C68 H48 B4 F8 N4 O4 -","4","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0381","0.0349","","","0.094","0.0979","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508831","4.7147","0.0005","9.9033","0.001","17.3871","0.0019","101.436","0.006","95.574","0.007","97.222","0.007","783.15","0.15","100","","100","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C14 H9 N O3 -","- C14 H9 N O3 -","- C28 H18 N2 O6 -","2","1","","Fourati, M. Amine; Skene, W. G.; Bazuin, C Géraldine; Prud'homme, Robert E.","Photophysical and Electrochemical Investigations of the Fluorescent Probe, 4,4'-Bis(2-benzoxazolyl)stilbene.","The journal of physical chemistry. A","2013","117","5","836","844","10.1021/jp312598c","","","1.54178","CuKα","","0.1019","0.0835","","","0.2256","0.2384","","","","","","0.982","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508922","9.887","0.006","12.071","0.007","26.395","0.015","90.302","0.01","92.637","0.012","103.19","0.01","3063","3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C74 H72 Cl N O2 P4 W -","- C74 H72 Cl N O2 P4 W -","- C148 H144 Cl2 N2 O4 P8 W2 -","2","1","","Moravec, Davis B.; Hopkins, Michael D.","FRET Sensitization of Tungsten-Alkylidyne Complexes by Zinc Porphyrins in Self-Assembled Dyads.","The journal of physical chemistry. A","2013","117","8","1744","1755","10.1021/jp312421d","","","0.71073","MoKα","","0.1055","0.0599","","","0.0931","0.103","","","","","","0.787","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511823","7.3625","0.0003","7.3625","0.0003","30.591","0.001","90","","90","","90","","1658.23","0.11","130","2","130","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C12 H20 Cd N6 O6 -","- C12 H20 Cd N6 O6 -","- C48 H80 Cd4 N24 O24 -","4","0.5","","Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin","Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.","The journal of physical chemistry. A","2013","117","16","3414","3427","10.1021/jp401477m","","","0.71073","MoKα","","0.0252","0.0249","","","0.0622","0.0624","","","","","","1.197","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511824","7.3515","0.0007","7.3515","0.0007","30.456","0.003","90","","90","","90","","1646","0.3","200","2","200","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C12 H20 Cd N6 O6 -","- C12 H20 Cd N6 O6 -","- C48 H80 Cd4 N24 O24 -","4","0.5","","Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin","Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.","The journal of physical chemistry. A","2013","117","16","3414","3427","10.1021/jp401477m","","","0.71073","MoKα","","0.0247","0.0244","","","0.0606","0.0607","","","","","","1.174","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511978","7.1242","0.0003","8.2157","0.0004","9.3814","0.0004","94.357","0.002","107.054","0.002","96.473","0.002","518.16","0.04","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C11 H15 N O2 -","- C11 H15 N O2 -","- C22 H30 N2 O4 -","2","1","","Jana, Sankar; Dalapati, Sasanka; Guchhait, Nikhil","Excited State Intramolecular Charge Transfer Suppressed Proton Transfer Process in 4-(Diethylamino)-2-hydroxybenzaldehyde.","The journal of physical chemistry. A","2013","117","21","4367","4376","10.1021/jp3120463","","","0.71073","MoKα","","0.0727","0.0633","","","0.1918","0.2042","","","","","","1.06","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511982","12.6057","0.0004","13.8157","0.0004","25.128","0.0008","90","","99.242","0.002","90","","4319.4","0.2","100","","100","","","","","","","","see text","6","P 1 21/n 1","-P 2yn","14","","","","- C48 H43 Cl O8 P2 Pd -","- C48 H43 Cl O8 P2 Pd -","- C192 H172 Cl4 O32 P8 Pd4 -","4","1","","Barquera-Lozada, José Enrique; Obenhuber, Andreas; Hauf, Christoph; Scherer, Wolfgang","On the chemical shifts of agostic protons.","The journal of physical chemistry. A","2013","117","20","4304","4315","10.1021/jp4013174","","","0.71073","MoKα","","0.0349","0.028","","","0.0804","0.0823","","","","","","0.965","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512016","20.2533","0.0009","16.2649","0.0007","10.5531","0.0005","90","","103.911","0.002","90","","3374.4","0.3","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 Fe I2 N6 O3 -","- C36 H30 Fe I2 N6 O3 -","- C144 H120 Fe4 I8 N24 O12 -","4","1","","Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen","Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).","The journal of physical chemistry. A","2013","117","19","4051","4056","10.1021/jp402279k","","","0.71073","MoKα","","0.0234","0.0222","","","0.0552","0.0558","","","","","","1.103","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512017","19.3322","0.0004","15.7956","0.0003","25.3442","0.0005","90","","99.368","0.002","90","","7636","0.3","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C72 H66 I4 N12 O9 Zn2 -","- C72 H66 I4 N12 O9 Zn2 -","- C288 H264 I16 N48 O36 Zn8 -","4","0.5","","Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen","Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).","The journal of physical chemistry. A","2013","117","19","4051","4056","10.1021/jp402279k","","","0.71073","MoKα","","0.0827","0.0617","","","0.1512","0.1633","","","","","","1.1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512138","20.5937","0.0017","18.9018","0.0017","22.083","0.002","90","","103.108","0.006","90","","8372","1.3","100","2","100","2","","","","","","","","7","C 1 c 1","C -2yc","9","","","","- C30 H18 Br4 F12 N6 P2 Ru -","- C30 H18 Br4 F12 N6 P2 Ru -","- C240 H144 Br32 F96 N48 P16 Ru8 -","8","2","","Vallett, Paul J.; Damrauer, Niels H.","Experimental and computational exploration of ground and excited state properties of highly strained ruthenium terpyridine complexes.","The journal of physical chemistry. A","2013","117","30","6489","6507","10.1021/jp404248z","","","0.71073","MoKα","","0.0909","0.0632","","","0.1634","0.1759","","","","","","1.05","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513214","15.5479","0.0011","10.6631","0.0008","14.845","0.0011","90","","101.674","0.001","90","","2410.2","0.3","100","2","100","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C20 H26 B10 Cu2 N4 -","- C20 H26 B10 Cu2 N4 -","- C80 H104 B40 Cu8 N16 -","4","1","","Vologzhanina, Anna V.; Korlyukov, Alexander A.; Avdeeva, Varvara V.; Polyakova, Irina N.; Malinina, Elena A.; Kuznetsov, Nikolai T.","Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu-(H)B Interaction in [Cu2(bipy)2B10H10].","The journal of physical chemistry. A","2013","117","49","13138","13150","10.1021/jp405270u","","","0.71073","MoKα","","0.0561","0.0506","","","0.1115","0.1127","","","","","","0.99","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513215","10.2377","0.0002","11.7776","0.0002","15.0852","0.0002","98.004","0.001","99.653","0.001","97.468","0.001","1753.65","0.05","150","2","150","2","","","","","","","synthesis as described","6","P -1","-P 1","2","turro1917","","","- C34 H26 F12 N6 P2 Ru -","- C34 H26 F12 N6 P2 Ru -","- C68 H52 F24 N12 P4 Ru2 -","2","1","","Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia","Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex.","The journal of physical chemistry. A","2013","117","50","13885","13892","10.1021/jp4085684","","x-ray","0.71073","MoKα","","0.0568","0.0479","","","0.1361","0.1465","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513216","9.9878","0.0003","11.866","0.0003","18.5529","0.0004","98.583","0.002","92.11","0.002","99.059","0.001","2142.96","0.1","150","2","150","2","","","","","","","synthesis as described","7","P -1","-P 1","2","turro1923","","","- C41.55 H38.36 F12 N6 O P2 Ru -","- C41.546 H38.364 F12 N6 O P2 Ru -","- C83.092 H76.728 F24 N12 O2 P4 Ru2 -","2","1","","Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia","Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex.","The journal of physical chemistry. A","2013","117","50","13885","13892","10.1021/jp4085684","","x-ray","0.71073","MoKα","","0.077","0.0552","","","0.1569","0.1782","","","","","","1.138","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513217","11.7897","0.0008","10.584","0.0006","13.6153","0.0006","90","","97.989","0.01","90","","1682.46","0.17","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Bromoethyl sulfonium trifluoromethanesulfonate","Bromoethyl sulfonium trifluoromethanesulfonate","","- C15 H14 Br F3 O3 S2 -","- C15 H14 Br F3 O3 S2 -","- C60 H56 Br4 F12 O12 S8 -","4","1","","Ahmed, Maqsood; Yar, Muhammad; Nassour, Ayoub; Guillot, Benoit; Lecomte, Claude; Jelsch, Christian","Experimental and theoretical charge density analysis of a bromoethyl sulfonium salt.","The journal of physical chemistry. A","2013","117","51","14267","14275","10.1021/jp410301d","","","0.71073","MoKα","","0.0168","0.0168","","","0.0114","0.0114","","","","","","1.001","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1513341","8.0646","0.0004","8.9616","0.0004","16.2738","0.0008","90","","92.672","0.001","90","","1174.86","0.1","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H43 Cl2 Ir P2 -","- C18 H43 Cl2 Ir P2 -","- C36 H86 Cl4 Ir2 P4 -","2","0.5","","Garbacz, Piotr; Terskikh, Victor V.; Ferguson, Michael J.; Bernard, Guy M.; Kędziorek, Mariusz; Wasylishen, Roderick E.","Experimental Characterization of the Hydride (1)H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies.","The journal of physical chemistry. A","2014","118","7","1203","1212","10.1021/jp411378j","","","0.71073","MoKα","","0.0152","0.0135","","","0.0318","0.0327","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513342","8.0734","0.0003","8.9633","0.0003","16.266","0.0005","90","","92.5754","0.0004","90","","1175.89","0.07","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H43 Cl2 P2 Rh -","- C18 H43 Cl2 P2 Rh -","- C36 H86 Cl4 P4 Rh2 -","2","0.5","","Garbacz, Piotr; Terskikh, Victor V.; Ferguson, Michael J.; Bernard, Guy M.; Kędziorek, Mariusz; Wasylishen, Roderick E.","Experimental Characterization of the Hydride (1)H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies.","The journal of physical chemistry. A","2014","118","7","1203","1212","10.1021/jp411378j","","","0.71073","MoKα","","0.0186","0.0173","","","0.0442","0.0451","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513343","22.064","0.003","10.5914","0.0013","22.751","0.003","90","","118.669","0.002","90","","4664.9","1.1","93","2","93","2","","","","","","","","5","C 1 2 1","C 2y","5","","7,7,8,8,9,9-hexafluoro-3a,3a1,4-trimethyl-2,5-diphenyl- 3a,3a1,4,7,8,9-hexahydro-3-thia-4-azacyclopenta[a]acenaphthylene","","- C28 H21 F6 N S -","- C28 H21 F6 N S -","- C224 H168 F48 N8 S8 -","8","2","","Hirose, Takashi; Inoue, Yuki; Hasegawa, Jun-Ya; Higashiguchi, Kenji; Matsuda, Kenji","Investigation on CD Inversion at Visible Region Caused by a Tilt of the π-Conjugated Substituent: Theoretical and Experimental Approaches by Using an Asymmetric Framework of Diarylethene Annulated Isomer.","The journal of physical chemistry. A","2014","118","6","1084","1093","10.1021/jp4122694","","","0.71073","MoKα","","0.0968","0.0633","","","0.1354","0.1474","","","","","","1.163","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513344","9.4723","0.0005","13.8209","0.0007","14.2201","0.0007","116.052","0.0006","97.4525","0.0007","101.172","0.0007","1591.32","0.14","90","2","90","2","","","","","","","","4","P -1","-P 1","2","","","","- C37 H46 N2 O2 -","- C37 H46 N2 O2 -","- C74 H92 N4 O4 -","2","1","","Yamashita, Hiroaki; Abe, Jiro","Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative.","The journal of physical chemistry. A","2014","118","8","1430","1438","10.1021/jp5007928","","","0.71073","MoKα","","0.0548","0.043","","","0.1022","0.1106","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513345","9.5672","0.0017","13.359","0.002","15.03","0.003","93.77","0.002","105.796","0.003","90.872","0.003","1843.3","0.6","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- C39 H52 N2 O3 S -","- C39 H52 N2 O3 S -","- C78 H104 N4 O6 S2 -","2","1","","Yamashita, Hiroaki; Abe, Jiro","Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative.","The journal of physical chemistry. A","2014","118","8","1430","1438","10.1021/jp5007928","","","0.71073","MoKα","","0.1281","0.0571","","","0.1022","0.127","","","","","","0.941","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513346","9.3295","0.0016","21.719","0.004","17.834","0.003","90","","98.47","0.002","90","","3574.2","1.1","90","","90","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C47 H32 Cl2 N4 -","- C47 H32 Cl2 N4 -","- C188 H128 Cl8 N16 -","4","1","","Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro","Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.","The journal of physical chemistry. A","2013","118","1","134","","10.1021/jp411190d","","","0.71073","MoKα","","0.0616","0.0476","","","0.1179","0.1263","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513347","9.512","0.006","11.533","0.007","16.99","0.01","96.062","0.006","94.541","0.006","104.431","0.006","1784.1","1.9","90","","90","","","","","","","","","3","P -1","-P 1","2","","","","- C48 H33 N5 -","- C48 H33 N5 -","- C96 H66 N10 -","2","1","","Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro","Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.","The journal of physical chemistry. A","2013","118","1","134","","10.1021/jp411190d","","","0.71073","MoKα","","0.0446","0.0351","","","0.0868","0.092","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513348","10.145","0.008","25.68","0.02","12.867","0.01","90","","94.357","0.009","90","","3342","5","93","","93","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C46 H30 N4 -","- C46 H30 N4 -","- C184 H120 N16 -","4","1","","Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro","Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.","The journal of physical chemistry. A","2013","118","1","134","","10.1021/jp411190d","","","0.71073","MoKα","","0.0651","0.0473","","","0.1188","0.1324","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513349","9.72","0.004","11.606","0.005","15.241","0.006","82.64","0.005","87.985","0.005","75.216","0.005","1648.7","1.2","183","","183","","","","","","","","","3","P -1","-P 1","2","","","","- C46 H30 N4 -","- C46 H30 N4 -","- C92 H60 N8 -","2","1","","Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro","Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.","The journal of physical chemistry. A","2013","118","1","134","","10.1021/jp411190d","","","0.71073","MoKα","","0.079","0.0508","","","0.1239","0.1403","","","","","","0.993","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514122","18.444","0.005","15.948","0.004","25.573","0.006","90","","90","","90","","7522","3","90","","90","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C48 H38 N6 O5 -","- C48 H38 N6 O5 -","- C384 H304 N48 O40 -","8","1","","Nakano, Emi; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro","Electrochemistry of photochromic [2.2]paracyclophane-bridged imidazole dimers: rational understanding of the electronic structures.","The journal of physical chemistry. A","2014","118","12","2288","2297","10.1021/jp412672a","","","0.71073","MoKα","","0.1114","0.0619","","","0.1351","0.1579","","","","","","0.967","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514123","13.1315","0.0003","9.8741","0.0002","13.7239","0.0004","90","","103.615","0.001","90","","1729.46","0.07","198","2","198","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C38 H58 Fe P2 -","- C38 H58 Fe P2 -","- C76 H116 Fe2 P4 -","2","1","","Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan","Indirect ""no-bond"" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.","The journal of physical chemistry. A","2014","118","12","2316","2331","10.1021/jp500172b","","","0.71073","MoKα","","0.0693","0.0541","","","0.1224","0.1297","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514124","13.2558","0.0002","9.2386","0.0001","13.4456","0.0002","90","","99.992","0.001","90","","1621.64","0.04","198","2","198","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C38 H46 Fe P2 -","- C38 H46 Fe P2 -","- C76 H92 Fe2 P4 -","2","1","","Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan","Indirect ""no-bond"" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.","The journal of physical chemistry. A","2014","118","12","2316","2331","10.1021/jp500172b","","","0.71073","MoKα","","0.0811","0.0583","","","0.1216","0.1324","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514125","13.4011","0.0003","21.5414","0.0003","48.6745","0.001","90","","90","","90","","14051.3","0.5","223","2","223","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C39 H48 Cl2 Fe P2 -","- C39 H48 Cl2 Fe P2 -","- C624 H768 Cl32 Fe16 P32 -","16","2","","Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan","Indirect ""no-bond"" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.","The journal of physical chemistry. A","2014","118","12","2316","2331","10.1021/jp500172b","","","0.71073","MoKα","","0.0887","0.0756","","","0.2008","0.2117","","","","","","1.079","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514126","11.9515","0.0003","12.1683","0.0003","14.2621","0.0004","110.684","0.001","97.566","0.001","114.389","0.001","1670.91","0.08","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","","","- C38 H58 Fe P2 -","- C38 H58 Fe P2 -","- C76 H116 Fe2 P4 -","2","1","","Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan","Indirect ""no-bond"" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.","The journal of physical chemistry. A","2014","118","12","2316","2331","10.1021/jp500172b","","","0.71073","MoKα","","0.078","0.0599","","","0.1207","0.1337","","","","","","1.095","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514181","18.5437","0.0007","29.3874","0.0014","32.6577","0.0015","90","","96.612","0.003","90","","17678.5","1.4","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Au36","","","- C120 H216 Au36 S24 -","- C120 Au36 S24 -","- C480 Au144 S96 -","4","1","","Das, Anindita; Liu, Chong; Zeng, Chenjie; Li, Gao; Li, Tao; Rosi, Nathaniel L.; Jin, Rongchao","Cyclopentanethiolato-Protected Au36(SC5H9)24 Nanocluster: Crystal Structure and Implications for the Steric and Electronic Effects of Ligand.","The journal of physical chemistry. A","2014","118","37","8264","8269","10.1021/jp501073a","","","1.54178","CuKα","","0.1505","0.0688","","","0.1455","0.1827","","","","","","0.95","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514182","14.4465","0.0004","14.4465","0.0004","10.0082","0.0006","90","","90","","120","","1808.89","0.13","296","2","296","2","","","","","","","","4","P 61","P 61","169","","","","- C8 H16 N2 O3 -","- C8 H16 N2 O3 -","- C48 H96 N12 O18 -","6","1","","Altheimer, Benjamin D; Mehta, Manish A","Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.","The journal of physical chemistry. A","2014","118","14","2618","2628","10.1021/jp411220y","","","0.71073","MoKα","","0.0449","0.0354","","","0.0935","0.0988","","","","","","1.04","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514263","8.569","0.0019","9.647","0.002","13.03","0.003","69.226","0.005","72.615","0.004","79.106","0.004","956.9","0.4","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H12 N2 S2 -","- C24 H12 N2 S2 -","- C48 H24 N4 S4 -","2","1","","Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua","Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties.","The journal of physical chemistry. A","2014","118","15","7844","","10.1021/jp5009048","","","0.71073","MoKα","","0.105","0.0884","","","0.2707","0.2774","","","","","","1.091","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514264","9.4678","0.0014","20.285","0.003","9.5649","0.0013","90","","116.62","0.003","90","","1642.3","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H12 O S2 -","- C21 H12 O S2 -","- C84 H48 O4 S8 -","4","1","","Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua","Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties.","The journal of physical chemistry. A","2014","118","15","7844","","10.1021/jp5009048","","","0.71073","MoKα","","0.0796","0.0458","","","0.1058","0.1205","","","","","","1.029","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515993","24.2504","0.0002","8.1885","0.0001","21.5299","0.0003","90","","110.491","0.001","90","","4004.78","0.09","110","2","110","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- C29 H20 O -","- C29 H20 O -","- C232 H160 O8 -","8","1","","Pal, Rumpa; Mukherjee, Somnath; Chandrasekhar, S.; Guru Row, T. N.","Exploring cyclopentadienone antiaromaticity: charge density studies of various tetracyclones.","The journal of physical chemistry. A","2014","118","19","3479","3489","10.1021/jp5010924","","x-ray","0.71073","MoKα","","0.051","0.028","","","","0.058","","","","","","1.272","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516016","5.1687","0.0006","8.202","0.001","21.516","0.002","90","","90","","90","","912.14","0.18","298","2","298","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","L-cysteine ethyl ester hydrochloride","","- C5 H12 Cl N O2 S -","- C5 H12 Cl N O2 S -","- C20 H48 Cl4 N4 O8 S4 -","4","1","","Defonsi Lestard, M. E.; Díaz, S B; Puiatti, M.; Echeverría, G A; Piro, O. E.; Pierini, A. B.; Ben Altabef, A.; Tuttolomondo, M. E.","Vibrational and structural behavior of (L)-cysteine ethyl ester hydrochloride in the solid state and in aqueous solution.","The journal of physical chemistry. A","2013","117","51","14243","14252","10.1021/jp409252d","","","1.54184","CuKα","","0.0395","0.0375","","","0.1068","0.1095","","","","","","1.14","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516017","5.59928","0.0001","24.2233","0.0005","19.9883","0.0004","90","","91.9071","0.0008","90","","2709.57","0.09","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H3.33333 N6 O2.66667 -","- C8 H3.33333 N6 O2.66667 -","- C96 H40 N72 O32 -","12","3","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and spectroscopic study of 6,7-dicyano-substituted lumazine with high electron affinity and proton acidity.","The journal of physical chemistry. A","2013","117","17","3614","3624","10.1021/jp401528c","","","1.54187","CuKα","","","0.0397","","","","0.1121","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516189","3.816","0.006","6.3759","0.0011","26.571","0.004","90","","94.353","0.018","90","","644.6","1","293","","293","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","4-Flurobenzoic acid","","","- C7 H5 F O2 -","- C7 H5 F O2 -","- C28 H20 F4 O8 -","4","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71075","MoKα","","0.0806","0.0546","","","0.1141","0.1254","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516190","22.913","0.002","5.2046","0.0005","20.0132","0.0018","90","","100.212","0.007","90","","2348.8","0.4","100","2","100","","","","","","","","see text","5","C 1 2/c 1","-C 2yc","15","3-fluorobenzoic acid:Isonicotinamide","","","- C13 H11 F N2 O3 -","- C13 H11 F N2 O3 -","- C104 H88 F8 N16 O24 -","8","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.0538","0.0406","","","0.0995","0.1062","","","","","","1.064","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516191","3.7812","0.0008","6.3418","0.0013","26.539","0.005","90","","94.11","0.03","90","","634.8","0.2","250","","250","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","4-Flurobenzoic acid","","","- C7 H5 F O2 -","- C7 H5 F O2 -","- C28 H20 F4 O8 -","4","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.0624","0.05","","","0.1515","0.1741","","","","","","1.162","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516192","7.0275","0.0009","7.4474","0.0009","12.6005","0.0016","74.371","0.005","87.185","0.006","70.004","0.005","596.12","0.13","100","2","100","","","","","","","","see text","5","P -1","-P 1","2","2-fluorobenzoic acid:Isonicotinamide","","","- C13 H10 F N2 O3 -","- C13 H10 F N2 O3 -","- C26 H20 F2 N4 O6 -","2","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.0462","0.0387","","","0.102","0.1068","","","","","","1.034","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516193","6.5525","0.0013","3.7524","0.0008","25.021","0.005","90","","92.82","0.03","90","","614.5","0.2","100","2","100","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","2-fluorobenzoic acid","","","- C7 H5 F O2 -","- C7 H5 F O2 -","- C28 H20 F4 O8 -","4","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.0672","0.0556","","","0.1552","0.1831","","","","","","1.141","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516194","3.7041","0.0002","6.2642","0.0004","26.6604","0.0017","90","","92.96","0.003","90","","617.78","0.06","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-flurobenzoic acid","","","- C7 H5 F O2 -","- C7 H5 F O2 -","- C28 H20 F4 O8 -","4","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.027","0.025","","","","0.057","0.025","","","","","1.48","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516195","3.7411","0.0007","6.305","0.0013","26.564","0.005","90","","93.54","0.03","90","","625.4","0.2","170","","170","","","","","","","","see text","4","P 1 21/c 1","-P 2ybc","14","4-fluorobenzoic acid","","","- C7 H5 F O2 -","- C7 H5 F O2 -","- C28 H20 F4 O8 -","4","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.0532","0.0459","","","0.1413","0.1585","","","","","","1.099","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516196","3.7637","0.0008","6.3314","0.0013","26.607","0.005","90","","93.76","0.03","90","","632.7","0.2","210","","210","","","","","","","","see text","4","P 1 21/c 1","-P 2ybc","14","4-fluorobenzoic acid","","","- C7 H5 F O2 -","- C7 H5 F O2 -","- C28 H20 F4 O8 -","4","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.06","0.0482","","","0.1531","0.1735","","","","","","1.087","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516197","6.7465","0.0013","3.7192","0.0007","24.285","0.005","90","","92.91","0.03","90","","608.6","0.2","100","2","100","","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","3-fluorobenzoic acid","","","- C7 H5 F O2 -","- C7 H5 F O2 -","- C28 H20 F4 O8 -","4","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.061","0.0467","","","0.1144","0.1347","","","","","","1.094","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516198","22.046","0.003","5.2078","0.0006","20.995","0.003","90","","95.888","0.008","90","","2397.7","0.5","100","2","100","","","","","","","","see text","5","C 1 2/c 1","-C 2yc","15","4-flurobenzoic acid:Isonicotinamide","","","- C13 H11 F N2 O3 -","- C13 H11 F N2 O3 -","- C104 H88 F8 N16 O24 -","8","1","","Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.","Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.","The journal of physical chemistry. A","2011","115","45","12852","12863","10.1021/jp2039866","","x-ray","0.71073","MoKα","","0.0591","0.0449","","","0.1129","0.1389","","","","","","1.132","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516284","9.09","0.003","9.537","0.003","10.42","0.005","106.112","0.007","105.815","0.007","106.854","0.005","766.9","0.5","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H10 N2 O5 Zn -","- C4 H10 N2 O5 Zn -","- C16 H40 N8 O20 Zn4 -","4","2","","Mroué, Kamal H; Power, William P.","High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.","The journal of physical chemistry. A","2010","114","1","324","335","10.1021/jp908325n","","","0.71073","MoKα","","0.0383","0.035","","","0.0911","0.0972","","","","","","1.41","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516285","7.9306","0.0003","11.7739","0.0004","11.4156","0.0004","90","","105.441","0.001","90","","1027.45","0.06","243","1","243","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H8 Cl2 N4 Zn -","- C6 H8 Cl2 N4 Zn -","- C24 H32 Cl8 N16 Zn4 -","4","1","","Mroué, Kamal H; Power, William P.","High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.","The journal of physical chemistry. A","2010","114","1","324","335","10.1021/jp908325n","","","0.71073","MoKα","","0.0228","0.0211","","","0.0528","0.0531","","","","","","1.968","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516286","5.1893","0.0002","23.2065","0.0008","15.0008","0.0005","90","","92.561","0.001","90","","1804.67","0.11","200","2","296","2","","","","","","","","7","C 1 2 1","C 2y","5","","","","- C6 H22 N2 Na2 O10 S2 Zn -","- C6 H17 N2 Na2 O10 S2 Zn -","- C24 H68 N8 Na8 O40 S8 Zn4 -","4","1","","Mroué, Kamal H; Power, William P.","High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.","The journal of physical chemistry. A","2010","114","1","324","335","10.1021/jp908325n","","","0.71073","MoKα","","0.0379","0.0355","","","0.0887","0.0898","","","","","","1.377","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516347","5.6283","0.0002","17.9569","0.0007","7.7399","0.0003","90","","96.844","0.001","90","","776.67","0.05","280","2","280","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","alpha-trans-cinnamic acid","(E)-3-phenylprop-2-enoic acid","","- C9 H8 O2 -","- C9 H8 O2 -","- C36 H32 O8 -","4","1","","Benedict, Jason B.; Coppens, Philip","Kinetics of the single-crystal to single-crystal two-photon photodimerization of alpha-trans-cinnamic acid to alpha-truxillic acid.","The journal of physical chemistry. A","2009","113","13","3116","3120","10.1021/jp809170t","","","0.71073","MoKα","","0.0493","0.0365","","","0.0942","0.1062","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516348","7.6786","0.0002","7.7348","0.0002","14.8561","0.0004","90","","90","","90","","882.34","0.04","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C9 H9 N O4 -","- C9 H9 N O4 -","- C36 H36 N4 O16 -","4","1","","Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.","Hydrogen bonds between zwitterions: intermediate between classical and charge-assisted ones. A case study.","The journal of physical chemistry. A","2009","113","15","3615","3620","10.1021/jp809898g","","","0.71073","MoKα","","0.0335","0.0298","","","0.0803","0.0836","","","","","","1.001","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516349","26.721","","12.755","","21.264","","90","","101.51","","90","","7101.59","","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(4,4'diethynyldiphenyl)bis[chlorobis(tributylphosphine)palladium(II)]","","- C64 H76 Cl2 P4 Pd2 -","- C64 H76 Cl2 P4 Pd2 -","- C256 H304 Cl8 P16 Pd8 -","4","0.5","","Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria","Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization.","The journal of physical chemistry. A","2009","113","52","14730","14740","10.1021/jp904865k","","","0.71073","MoKα","","0.1939","0.0869","","","0.2263","0.2993","","","","","","0.895","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516350","9.847","0.006","13.52","0.01","15.56","0.03","94.1","0.2","106.5","0.1","96.2","0.1","1963","4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","(4,4'diethynyldiphenyl)bis[(kS-thioacetate)bis(tributylphosphine)palladium(II)]","","- C66 H104 O2 P4 Pd2 S2 -","- C66 H104 O2 P4 Pd2 S2 -","- C66 H104 O2 P4 Pd2 S2 -","1","0.5","","Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria","Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization.","The journal of physical chemistry. A","2009","113","52","14730","14740","10.1021/jp904865k","","","0.71073","MoKα","","0.3054","0.0905","","","0.212","0.3086","","","","","","0.904","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516351","8.538","0.005","10.605","0.004","11.064","0.006","67.828","0.001","81.864","0.005","85.056","0.001","917.8","0.8","293","2","293","2","","","","","","","","6","P 1","P 1","1","","trans-Palladium(II)-bis(tributylphosphine)-bis(kS-thioacetate)","","- C28 H60 O2 P2 Pd S2 -","- C28 H60 O2 P2 Pd S2 -","- C28 H60 O2 P2 Pd S2 -","1","1","","Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria","Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization.","The journal of physical chemistry. A","2009","113","52","14730","14740","10.1021/jp904865k","","","0.71069","MoKα","","0.0841","0.0513","","","0.1319","0.1536","","","","","","0.985","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516352","7.9275","0.0004","11.4889","0.0006","13.693","0.0007","71.003","0.001","73.267","0.001","82.75","0.001","1128.55","0.1","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H27 Cl2 N3 O4 -","- C22 H27 Cl2 N3 O4 -","- C44 H54 Cl4 N6 O8 -","2","1","","Dey, Biswajit; Choudhury, Somnath Ray; Gamez, Patrick; Vargiu, Attilio Vittorio; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Jana, Atish Dipankar; Mukhopadhyay, Subrata","Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies.","The journal of physical chemistry. A","2009","113","30","8626","8634","10.1021/jp9005422","","x-ray","0.71073","MoKα","","0.0362","0.0308","","","0.0887","0.0922","","","","","","1.045","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516353","28.4117","0.0008","7.9256","0.0002","24.8399","0.0007","90","","124.153","0.003","90","","4628.8","0.3","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H27 Br2 N3 O4 -","- C22 H27 Br2 N3 O4 -","- C176 H216 Br16 N24 O32 -","8","1","","Dey, Biswajit; Choudhury, Somnath Ray; Gamez, Patrick; Vargiu, Attilio Vittorio; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Jana, Atish Dipankar; Mukhopadhyay, Subrata","Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies.","The journal of physical chemistry. A","2009","113","30","8626","8634","10.1021/jp9005422","","x-ray","0.71073","MoKα","","0.0338","0.0234","","","0.0565","0.0594","","","","","","1.022","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516354","7.2743","0.0002","24.0163","0.0007","11.68","0.0003","90","","110.354","0.002","90","","1913.11","0.09","153","2","153","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C19 H18 Cl N5 O S -","- C19 H18 Cl N5 O S -","- C76 H72 Cl4 N20 O4 S4 -","4","1","","Guo, Jixi; Liu, Lang; Jia, Dianzeng; Wang, Junhua; Xie, Xiaolin","Solid-state photochromic properties and mechanism of 1-phenyl-3-methyl-4-(3-chlorobenzal)-5-hydroxypyrazole 4-methylthiosemicarbazone.","The journal of physical chemistry. A","2009","113","7","1255","1258","10.1021/jp808378e","","","0.71073","MoKα","","0.0368","0.0347","","","0.0973","0.0991","","","","","","1.017","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516355","4.979","0.001","10.775","0.002","4.5764","0.0009","90","","90","","90","","245.52","0.08","150","","150","","","","","","","","Sigma-Aldrich","4","P 21 21 2","P 2 2ab","18","1,3-dimethylurea","1,3-dimethylurea","","- C3 H8 N2 O -","- C3 H8 N2 O -","- C6 H16 N4 O2 -","2","0.5","","Martins, David M. S.; Spanswick, Christopher K.; Middlemiss, Derek S.; Abbas, Nasir; Pulham, Colin R.; Morrison, Carole A.","A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations.","The journal of physical chemistry. A","2009","113","20","5998","6003","10.1021/jp900141q","","x-ray","0.71073","MoKα","","0.047","0.0362","","0.0919","0.0892","0.0919","","","","","","1.0036","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516356","12.9551","0.0008","15.832","0.001","16.3342","0.0009","71.639","0.004","70.877","0.004","73.768","0.004","2945.6","0.3","90.1","","","","","","","","","","","6","P -1","-P 1","2","","","","- C55 H49 Eu F18 O8 P2 -","- C55 H49 Eu F18 O8 P2 -","- C110 H98 Eu2 F36 O16 P4 -","2","1","","Osawa, Masahisa; Hoshino, Mikio; Wada, Tatsuo; Hayashi, Fumi; Osanai, Shuichi","Intra-complex energy transfer of europium(III) complexes containing anthracene and phenanthrene moieties.","The journal of physical chemistry. A","2009","113","41","10895","10902","10.1021/jp905160w","","","0.7107","MoKα","","","0.048","","","","0.1244","","","","","","1.074","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516357","15.804","0.0016","20.343","0.002","18.9226","0.0019","90","","96.2858","0.0018","90","","6047.1","1","90.1","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C55 H49 Eu F18 O8 P2 -","- C55 H49 Eu F18 O8 P2 -","- C220 H196 Eu4 F72 O32 P8 -","4","1","","Osawa, Masahisa; Hoshino, Mikio; Wada, Tatsuo; Hayashi, Fumi; Osanai, Shuichi","Intra-complex energy transfer of europium(III) complexes containing anthracene and phenanthrene moieties.","The journal of physical chemistry. A","2009","113","41","10895","10902","10.1021/jp905160w","","","0.7107","MoKα","","","0.0589","","","","0.1779","","","","","","1.113","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516358","3.68","","7.595","0.006","12.501","0.009","85.69","0.05","88.01","0.05","84.22","0.04","346.5","0.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H14 N4 O6 -","- C14 H14 N4 O6 -","- C14 H14 N4 O6 -","1","0.5","","Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.","Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.","The journal of physical chemistry. A","2009","113","50","13985","13997","10.1021/jp9067813","","","","neutron","","0.1195","0.077","","","0.1654","0.175","","","","","","1.214","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516359","11.72","0.005","10.014","0.006","12.187","0.006","90","","102.7","0.03","90","","1395.3","1.2","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H14 N4 O6 -","- C14 H14 N4 O6 -","- C56 H56 N16 O24 -","4","0.5","","Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.","Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.","The journal of physical chemistry. A","2009","113","50","13985","13997","10.1021/jp9067813","","","","neutron","","0.0658","0.0658","","","0.1616","0.1616","","","","","","1.064","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516360","3.6706","0.0004","7.6027","0.0008","12.478","0.0012","85.523","0.004","88.193","0.004","84.252","0.005","345.31","0.06","","","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H14 N4 O6 -","- C14 H14 N4 O6 -","- C14 H14 N4 O6 -","1","0.5","","Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.","Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.","The journal of physical chemistry. A","2009","113","50","13985","13997","10.1021/jp9067813","","","0.71073","MoKα","","0.027","0.015","","","","0.017","0.016","","","","","0.997","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516361","11.668","0.0005","9.9799","0.0004","12.1407","0.0005","90","","102.747","0.002","90","","1378.89","0.1","","","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H14 N4 O6 -","- C14 H14 N4 O6 -","- C56 H56 N16 O24 -","4","0.5","","Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.","Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.","The journal of physical chemistry. A","2009","113","50","13985","13997","10.1021/jp9067813","","","0.71073","MoKα","","0.0302","0.0159","","","","0.014","0.02","","","","","1.336","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516362","15.831","0.003","22.374","0.004","25.304","0.005","90","","90","","90","","8963","3","90","2","90","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C72 H128.5 Co N14 O29 P -","- C71.1 H126.3 Co N14 O28.8 P -","- C284.4 H505.2 Co4 N56 O115.2 P4 -","4","1","","Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter","Electron densities of three B12 vitamins.","The journal of physical chemistry. A","2009","113","29","8366","8378","10.1021/jp902433x","","","0.71073","MoKα","","0.07","0.034","","","","0.066","0.055","","","","","2.618","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516363","15.12","0.003","21.474","0.004","27.219","0.006","90","","90","","90","","8838","3","23","2","23","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C76 H132 Co N18 O30 P -","- C76 H132.4 Co N18 O29.747 P -","- C304 H529.6 Co4 N72 O118.988 P4 -","4","1","","Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter","Electron densities of three B12 vitamins.","The journal of physical chemistry. A","2009","113","29","8366","8378","10.1021/jp902433x","","","0.71073","MoKα","","0.063","0.048","","","","0.081","0.065","","","","","2.892","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516364","17.3","0.005","17.69","0.005","32.23","0.005","90","","90","","90","","9864","4","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C63 H91 Co N13 O28.25 P -","- C63 H90.6 Co N13 O27.7 P -","- C252 H362.4 Co4 N52 O110.8 P4 -","4","1","","Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter","Electron densities of three B12 vitamins.","The journal of physical chemistry. A","2009","113","29","8366","8378","10.1021/jp902433x","","","0.56","AgKα","","0.0837","0.0812","","","0.2433","0.2457","","","","","","1.141","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516365","7.309","0.003","5.169","0.004","11.583","0.002","90","","95.22","0.02","90","","435.8","0.4","223.2","","","","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C6 H5 N5 O6 -","- C6 H5 N5 O6 -","- C12 H10 N10 O12 -","2","1","","Kohno, Yuji; Hiyoshi, Reiko I.; Yamaguchi, Yoshitaka; Matsumoto, Shinya; Koseki, Atsushi; Takahashi, Osamu; Yamasaki, Katsuyoshi; Ueda, Kazuyoshi","Molecular dynamics studies of the structural change in 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under high pressure.","The journal of physical chemistry. A","2009","113","11","2551","2560","10.1021/jp809240x","","","0.7107","MoKα","","","0.0381","","","","0.098","","","","","","1.409","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516366","10.7512","0.0005","6.9258","0.0003","11.6465","0.0005","90","","115.794","0.0007","90","","780.8","0.06","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C8 H5 Mn O3 -","- C8 H5 Mn O3 -","- C32 H20 Mn4 O12 -","4","1","","Borissova, Alexandra O.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.","Mutual influence of cyclopentadienyl and carbonyl ligands in cymantrene: QTAIM study.","The journal of physical chemistry. A","2009","113","40","10845","10851","10.1021/jp905841r","","","0.71073","MoKα","","0.0315","0.0231","","","0.0632","0.0705","","","","","","1.001","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516367","7.2459","0.0001","20.9361","0.0002","9.7928","0.0001","90","","97.402","0.001","90","","1473.2","0.03","370","","370","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H18 N4 O8 -","- C12 H18 N4 O6 -","- C48 H72 N16 O24 -","4","1","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.0743","0.0513","","","0.1426","0.1633","","","","","","1.01","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516368","7.2445","0.0012","20.901","0.004","9.7813","0.0016","90","","97.413","0.002","90","","1468.7","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H18 N4 O8 -","- C12 H18 N4 O6 -","- C48 H72 N16 O24 -","4","1","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.0485","0.0372","","","0.0929","0.099","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516369","10.453","0.005","9.464","0.005","12.557","0.005","90","0.005","102.551","0.005","90","0.005","1212.5","1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H14 N4 O6 -","- C10 H14 N4 O6 -","- C40 H56 N16 O24 -","4","1","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.0528","0.0463","","","0.1299","0.1355","","","","","","1.029","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516370","4.7244","0.0002","12.1071","0.0004","15.6874","0.0005","84.553","0.002","87.211","0.002","88.585","0.002","892.01","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H26 N4 O6 -","- C16 H26 N4 O6 -","- C32 H52 N8 O12 -","2","1","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.0578","0.0394","","","0.1003","0.1078","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516372","13.9814","0.0003","15.9511","0.0003","22.2275","0.0004","90","","93.019","0.001","90","","4950.27","0.17","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H14 N4 O6 -","- C10 H14 N4 O6 -","- C160 H224 N64 O96 -","16","4","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.0727","0.0443","","","0.1027","0.1149","","","","","","1.021","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516373","8.3906","0.0019","14.517","0.003","26.835","0.006","90","","91.427","0.003","90","","3267.7","1.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H22 N4 O6 -","- C14 H22 N4 O6 -","- C112 H176 N32 O48 -","8","2","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.1683","0.0547","","","0.132","0.1751","","","","","","0.903","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516374","7.6093","0.0008","18.2086","0.0018","17.2841","0.0017","90","","90","","90","","2394.8","0.4","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C22 H32 N4 O6 -","- C22 H32 N4 O6 -","- C88 H128 N16 O24 -","4","1","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.0564","0.033","","","0.0751","0.0979","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516375","4.8071","0.0003","10.6331","0.0006","16.15","0.0009","80.715","0.004","83.144","0.004","87.224","0.004","808.5","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H22 N4 O6 -","- C14 H22 N4 O6 -","- C28 H44 N8 O12 -","2","1","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.0832","0.049","","","0.1172","0.1318","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516376","17.4174","0.0002","7.0176","0.0001","19.344","0.0002","90","","90","","90","","2364.39","0.05","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C10 H14 N4 O6 -","- C10 H14 N4 O6 -","- C80 H112 N32 O48 -","8","1","","Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi","New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.","The journal of physical chemistry. A","2009","113","42","11354","11366","10.1021/jp902517x","","","0.71073","MoKα","","0.0497","0.0367","","","0.0901","0.0981","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516377","12.7108","0.0007","7.8485","0.0005","34.116","0.002","90","","90","","90","","3403.4","0.3","295","2","295","2","","","","","","","","3","P b c n","-P 2n 2ab","60","","","","- C22 H18 N2 -","- C22 H18 N2 -","- C176 H144 N16 -","8","1","","Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming","Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.","The journal of physical chemistry. A","2009","113","17","4868","4877","10.1021/jp807748t","","","0.71073","MoKα","","0.096","0.0763","","","0.1345","0.1422","","","","","","1.232","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516378","10.0075","0.0007","28.672","0.002","11.7698","0.0008","90","","97.202","0.002","90","","3350.5","0.4","295","2","295","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C22 H18 N2 -","- C22 H18 N2 -","- C176 H144 N16 -","8","2","","Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming","Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.","The journal of physical chemistry. A","2009","113","17","4868","4877","10.1021/jp807748t","","","0.71073","MoKα","","0.1252","0.0684","","","0.1473","0.1752","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516379","9.2398","0.0007","9.8013","0.0007","19.7269","0.0014","83.604","0.002","87.026","0.002","70.912","0.002","1677.5","0.2","295","2","295","2","","","","","","","","3","P -1","-P 1","2","","","","- C22 H18 N2 -","- C22 H18 N2 -","- C88 H72 N8 -","4","2","","Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming","Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.","The journal of physical chemistry. A","2009","113","17","4868","4877","10.1021/jp807748t","","","0.71073","MoKα","","0.0858","0.0593","","","0.1613","0.1838","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516380","16.0282","0.0003","13.2482","0.0003","8.2983","0.0002","90","","100.83","0.002","90","","1730.72","0.07","295","2","295","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C23 H20 N2 -","- C23 H20 N2 -","- C92 H80 N8 -","4","1","","Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming","Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.","The journal of physical chemistry. A","2009","113","17","4868","4877","10.1021/jp807748t","","","0.71073","MoKα","","0.0743","0.048","","","0.1506","0.1611","","","","","","1.095","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516381","15.7","0.0013","6.8425","0.0006","33.139","0.003","90","","90","","90","","3560","0.5","295","2","295","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C23 H18 N2 -","- C23 H18 N2 -","- C184 H144 N16 -","8","1","","Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming","Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.","The journal of physical chemistry. A","2009","113","17","4868","4877","10.1021/jp807748t","","","0.71073","MoKα","","0.1265","0.0878","","","0.1902","0.2161","","","","","","1.207","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516382","7.589","0.0005","19.3827","0.0013","11.5468","0.0008","90","","94.827","0.002","90","","1692.5","0.2","295","2","295","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C23 H18 N2 -","- C23 H18 N2 -","- C92 H72 N8 -","4","1","","Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming","Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.","The journal of physical chemistry. A","2009","113","17","4868","4877","10.1021/jp807748t","","","0.71073","MoKα","","0.0884","0.0591","","","0.1171","0.1295","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516383","7.6007","0.0002","7.3647","0.0002","16.11","0.0004","90","","93.9836","0.001","90","","899.61","0.04","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C19 H18 Cl2 N4 -","- C19 H18 Cl2 N4 -","- C38 H36 Cl4 N8 -","2","1","","Ma, Yan; Hao, Rui; Shao, Guangsheng; Wang, Yuan","An excellent fluorescent dye with a twistable aromatic chain and its axially chiral crystals.","The journal of physical chemistry. A","2009","113","17","5066","5072","10.1021/jp900514e","","","0.71073","MoKα","","0.0504","0.035","","","0.0865","0.0917","","","","","","1.064","","","","has coordinates","198633","2020-10-21","18:00:00",""
"1516384","15.77423","0.00027","8.07596","0.00008","5.00886","0.00008","90","","111.009","0.0012","90","","595.671","0.016","296","1","296","1","101.325","","101.325","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C5 H6 N2 O4 -","- C5 H6 N2 O4 -","- C20 H24 N8 O16 -","4","1","","Guidoni, Leonardo; Gontrani, Lorenzo; Bencivenni, Luigi; Sadun, Claudia; Ballirano, Paolo","Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate.","The journal of physical chemistry. A","2009","113","1","353","359","10.1021/jp809076t","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.04826","0.0357","2.4","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516385","11.4213","0.0003","12.9119","0.0004","7.4058","0.0002","90","","99.8483","0.0016","90","","1076.04","0.05","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H9 N O3 -","- C14 H9 N O3 -","- C56 H36 N4 O12 -","4","1","","Chen, Chyi-Lin; Lin, Chun-Wei; Hsieh, Cheng-Chih; Lai, Chin-Hung; Lee, Gene-Hsiang; Wang, Chih-Chieh; Chou, Pi-Tai","Dual excited-state intramolecular proton transfer reaction in 3-hydroxy-2-(pyridin-2-yl)-4H-chromen-4-one.","The journal of physical chemistry. A","2009","113","1","205","214","10.1021/jp809072a","","","0.71073","MoKα","","0.0822","0.0546","","","0.1322","0.1506","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516624","12.0326","0.0003","13.7368","0.0003","18.1386","0.0005","90","","94.679","0.001","90","","2988.13","0.13","90","","90","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C55.22 H54.8 Cl3.65 N12 O6.79 -","- C55.216 H53.216 Cl3.648 N12 O6.786 -","- C110.432 H106.432 Cl7.296 N24 O13.572 -","2","0.5","","Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu","Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.","The journal of physical chemistry. A","2014","118","25","4415","4424","10.1021/jp5001557","","","0.71073","MoKα","","0.1161","0.0812","","","0.2288","0.2567","","","","","","1.049","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1516625","8.1267","0.0001","12.3186","0.0002","15.8366","0.0003","93.4245","0.0009","100.543","0.0009","92.7206","0.001","1553.09","0.04","90","","90","","","","","","","","","5","P -1","-P 1","2","","","","- C64 H56 Cl6 N14 O4 -","- C64 H56 Cl6 N14 O4 -","- C64 H56 Cl6 N14 O4 -","1","0.5","","Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu","Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.","The journal of physical chemistry. A","2014","118","25","4415","4424","10.1021/jp5001557","","","0.71073","MoKα","","0.0633","0.043","","","0.1092","0.1175","","","","","","1.068","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516626","15.3095","0.0003","5.0915","0.0001","20.1111","0.0004","90","","109.532","0.0008","90","","1477.41","0.05","90","","90","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C36 H38 N8 -","- C36 H38 N8 -","- C72 H76 N16 -","2","0.5","","Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu","Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.","The journal of physical chemistry. A","2014","118","25","4415","4424","10.1021/jp5001557","","","0.71073","MoKα","","0.0544","0.0419","","","0.1098","0.117","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516636","7.5875","0.0005","11.1085","0.0005","14.9042","0.0009","90","","92.772","0.003","90","","1254.74","0.13","123.1","0.5","123.1","0.5","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","4-methylbenzo[c]phenanthrene","","","- C19 H14 -","- C19 H14 -","- C76 H56 -","4","1","","Wolstenholme, David J.; Matta, Chérif F; Cameron, T. Stanley","Experimental and theoretical electron density study of a highly twisted polycyclic aromatic hydrocarbon: 4-methyl-[4]helicene.","The journal of physical chemistry. A","2007","111","36","8803","8813","10.1021/jp071002+","","","0.7107","MoKα","","0.104","0.038","","","","0.043","","","","","","2.087","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516637","14.273","0.002","4.6009","0.0006","10.7534","0.0016","90","","90","","90","","706.16","0.17","297","2","297","2","","","","","","","","4","P c a 21","P 2c -2ac","29","[2-BrPyH][Br]","","","- C5 H5 Br2 N -","- C5 H5 Br2 N -","- C20 H20 Br8 N4 -","4","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0348","0.0282","","","0.0594","0.0617","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516638","14.274","0.003","4.4396","0.0009","10.581","0.002","90","","90","","90","","670.5","0.2","297","2","297","2","","","","","","","","5","P c a 21","P 2c -2ac","29","[2-BrPyH][Cl]'","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C20 H20 Br4 Cl4 N4 -","4","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.089","0.0463","","","0.0851","0.0982","","","","","","0.984","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516639","14.2891","0.0018","4.8298","0.0006","10.9546","0.0014","90","","90","","90","","756.02","0.17","85","2","85","2","","","","","","","","5","P c a 21","P 2c -2ac","29","[2-BrPyH][I]","","","- C5 H5 Br I N -","- C5 H5 Br I N -","- C20 H20 Br4 I4 N4 -","4","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0281","0.0272","","","0.0648","0.0651","","","","","","1.064","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516641","6.9272","0.0018","6.6251","0.0019","8.512","0.002","90","","103.19","0.02","90","","380.34","0.17","295","2","295","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C5 H5 Cl I N -","- C5 H5 Cl I N -","- C10 H10 Cl2 I2 N2 -","2","0.5","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0377","0.0306","","","0.0696","0.073","","","","","","1.083","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516642","4.7691","0.001","7.7441","0.0015","9.1529","0.0018","84.26","0.03","76.91","0.03","86.06","0.03","327.23","0.12","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C10 H10 Br2 Cl2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0451","0.0421","","","0.1084","0.1103","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516643","4.805","0.0014","14.391","0.003","11.121","0.002","90","","94.69","0.03","90","","766.4","0.3","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H5 Br I N -","- C5 H5 Br I N -","- C20 H20 Br4 I4 N4 -","4","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0463","0.032","","","0.0727","0.0787","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516644","4.9079","0.0013","7.8016","0.0009","9.2523","0.0012","83.626","0.013","77.592","0.019","86.92","0.015","343.69","0.11","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C10 H10 Br2 Cl2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.07","0.0474","","","0.1128","0.1229","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516645","5.1279","0.0019","8.224","0.006","9.276","0.006","83.82","0.05","74.66","0.05","86.82","0.06","374.9","0.4","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Cl I N -","- C5 H5 Cl I N -","- C10 H10 Cl2 I2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0589","0.0514","","","0.1279","0.133","","","","","","1.096","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516646","4.3924","0.0009","8.1794","0.0016","9.4338","0.0019","90","","95.83","0.03","90","","337.18","0.12","295","2","295","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C10 H10 Br2 Cl2 N2 -","2","0.5","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.069","0.0459","","","0.1078","0.1229","","","","","","1.104","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516647","4.981","0.0011","8.5067","0.0016","9.4529","0.0019","80.18","0.02","79.48","0.02","88.909","0.018","388","0.14","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Br I N -","- C5 H5 Br I N -","- C10 H10 Br2 I2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0626","0.0436","","","0.1046","0.1157","","","","","","1.061","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516648","4.6993","0.0008","8.1822","0.0016","9.1028","0.0017","90","","100.045","0.013","90","","344.64","0.11","295","2","295","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C10 H10 Br2 Cl2 N2 -","2","0.5","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0753","0.0445","","","0.0958","0.1069","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516649","5.09","0.0011","8.5759","0.0014","9.1018","0.0013","83.513","0.011","76.39","0.02","89.059","0.019","383.66","0.12","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Cl I N -","- C5 H5 Cl I N -","- C10 H10 Cl2 I2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0772","0.0449","","","0.0761","0.0858","","","","","","1.008","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516702","10.4651","0.0003","12.0555","0.0004","22.0874","0.0007","90","","91.79","0.002","90","","2785.23","0.15","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H17 N O4 -","- C16 H17 N O4 -","- C128 H136 N8 O32 -","8","1","","Mukhina, Olga A.; Cronk, W. Cole; Kumar, N. N. Bhuvan; Sekhar, M. Chandra; Samanta, Anunay; Kutateladze, Andrei G.","Intramolecular cycloadditions of photogenerated azaxylylenes: an experimental and theoretical study.","The journal of physical chemistry. A","2014","118","45","10487","10496","10.1021/jp504281y","","","0.71073","MoKα","","0.0463","0.0357","","","0.0974","0.1107","","","","","","0.987","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516731","11.247","0.002","15.014","0.002","25.636","0.005","90","","102.346","0.008","90","","4228.8","1.3","293","","","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C23 H15 Cr O5 P -","- C23 H15 Cr O5 P -","- C184 H120 Cr8 O40 P8 -","8","1","","Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel","EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.","The journal of physical chemistry. A","2006","110","31","9736","9742","10.1021/jp061960w","","","0.71073","MoKα","","","0.041","","","","0.038","","","","","","1.46","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516732","13.2726","0.0009","15.6622","0.0009","8.6557","0.0006","90","","106.297","0.011","90","","1727","0.2","200","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H11 Cr O5 P -","- C17 H11 Cr O5 P -","- C68 H44 Cr4 O20 P4 -","4","1","","Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel","EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.","The journal of physical chemistry. A","2006","110","31","9736","9742","10.1021/jp061960w","","","0.71073","MoKα","","","0.035","","","","0.038","","","","","","1.34","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516733","13.352","0.003","15.931","0.003","8.707","0.001","90","","105.98","0.01","90","","1780.5","0.6","293","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H11 O5 P W -","- C17 H11 O5 P W -","- C68 H44 O20 P4 W4 -","4","1","","Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel","EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.","The journal of physical chemistry. A","2006","110","31","9736","9742","10.1021/jp061960w","","","0.71073","MoKα","","","0.031","","","","0.02","","","","","","1.78","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517273","14.7855","0.0007","14.7855","0.0007","17.6398","0.0009","90","","90","","90","","3856.3","0.3","150","","150","","","","","","","","Synthesized by the authors. See text","6","I 4","I 4","79","","mono(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate)-tris(N,N'-diphenyl-4- bromobenzamidinate) dirhodium, dichloromethane 1.5-solvate","","- C82.5 H63 Br3 Cl3 N9 Rh2 -","- C82.5 H63 Br3 Cl3 N9 Rh2 -","- C165 H126 Br6 Cl6 N18 Rh4 -","2","0.25","","Chartrand, Daniel; Hanan, Garry S.","Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.","The journal of physical chemistry. A","2014","118","45","10340","10352","10.1021/jp502243c","","","1.54178","CuKα","","0.0591","0.0578","","","0.1594","0.1614","","","","","","1.076","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1517274","13.6685","0.0004","17.3026","0.0005","19.4769","0.0006","73.857","0.002","74.732","0.001","79.393","0.001","4237.9","0.2","200","","200","","","","","","","","Synthesized by the authors. See text","6","P -1","-P 1","2","","cis-bis(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate)-bis(N,N'-diphenyl-4- bromobenzamidinate) dirhodium, chloroform 2.5-solvate","","- C88.5 H66.5 Br2 Cl7.5 N10 Rh2 -","- C88.499 H66.499 Br2 Cl7.497 N10 Rh2 -","- C176.998 H132.998 Br4 Cl14.994 N20 Rh4 -","2","1","","Chartrand, Daniel; Hanan, Garry S.","Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.","The journal of physical chemistry. A","2014","118","45","10340","10352","10.1021/jp502243c","","","1.54178","CuKα","","0.1238","0.0683","","","0.1689","0.1889","","","","","","0.98","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1517275","13.0797","0.0003","14.1503","0.0004","25.3837","0.0007","88.073","0.0016","75.83","0.0012","72.655","0.0012","4344","0.2","150","","150","","","","","","","","Synthesized by the authors. See text","6","P -1","-P 1","2","","trans-bis(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate)-bis(N,N'-diphenyl-4- bromobenzamidinate) dirhodium, ethyl acetate 2.5-solvate","","- C96 H84 Br2 N10 O5 Rh2 -","- C96 H84 Br2 N10 O5 Rh2 -","- C192 H168 Br4 N20 O10 Rh4 -","2","1","","Chartrand, Daniel; Hanan, Garry S.","Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.","The journal of physical chemistry. A","2014","118","45","10340","10352","10.1021/jp502243c","","","1.54178","CuKα","","0.044","0.0367","","","0.1004","0.1048","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517276","15.689","0.004","30.833","0.008","33.866","0.009","90","","90","","90","","16382","7","200","","200","2","","","","","","","Synthesized by the authors. See text","5","F d d d :2","-F 2uv 2vw","70","","tetra(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate) dirhodium, tetrahydrate","","- C96 H80 N12 O4 Rh2 -","- C96 H80 N12 O4 Rh2 -","- C768 H640 N96 O32 Rh16 -","8","0.25","","Chartrand, Daniel; Hanan, Garry S.","Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.","The journal of physical chemistry. A","2014","118","45","10340","10352","10.1021/jp502243c","","","0.71073","MoKα","","0.0855","0.0375","","","0.0659","0.0734","","","","","","0.962","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517657","9.9249","0.0004","8.819","0.0003","11.1611","0.0004","90","","105.551","0.002","90","","941.14","0.06","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H25 N O2 -","- C23 H25 N O2 -","- C46 H50 N2 O4 -","2","1","","Iyer, Akila; Jockusch, Steffen; Sivaguru, J.","Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.","The journal of physical chemistry. A","2014","118","45","10596","10602","10.1021/jp505678b","","","1.54178","CuKα","","0.0331","0.0315","","","0.0765","0.0776","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517658","9.9205","0.0004","8.8195","0.0003","11.1609","0.0004","90","","105.611","0.002","90","","940.49","0.06","100","","100.01","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H25 N O2 -","- C23 H25 N O2 -","- C46 H50 N2 O4 -","2","1","","Iyer, Akila; Jockusch, Steffen; Sivaguru, J.","Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.","The journal of physical chemistry. A","2014","118","45","10596","10602","10.1021/jp505678b","","","1.54178","CuKα","","0.0263","0.026","","","0.0647","0.0648","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517659","5.6485","0.0002","11.8378","0.0003","21.6295","0.0006","90","","90","","90","","1446.27","0.07","100","","100.01","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H17 N O2 -","- C19 H17 N O2 -","- C76 H68 N4 O8 -","4","1","","Iyer, Akila; Jockusch, Steffen; Sivaguru, J.","Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.","The journal of physical chemistry. A","2014","118","45","10596","10602","10.1021/jp505678b","","","1.54178","CuKα","","0.032","0.0307","","","0.0778","0.0786","","","","","","1.079","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517792","8.7649","0.0005","8.7954","0.0007","9.0065","0.0014","90.566","0.009","95.61","0.008","100.043","0.006","680.15","0.13","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C14 H16 F N O4 -","- C14 H16 F N O4 -","- C28 H32 F2 N2 O8 -","2","1","","Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana","Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.","The journal of physical chemistry. A","2014","118","40","9540","9551","10.1021/jp506355f","","","0.71073","MoKα","","0.0683","0.0534","","","0.1285","0.1398","","","","","","1.041","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517793","6.1162","0.0003","9.6371","0.0005","10.2412","0.0005","108.298","0.004","98.083","0.004","100.432","0.004","550.9","0.05","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H12 F N O2 -","- C12 H12 F N O2 -","- C24 H24 F2 N2 O4 -","2","1","","Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana","Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.","The journal of physical chemistry. A","2014","118","40","9540","9551","10.1021/jp506355f","","","0.71073","MoKα","","0.0505","0.0413","","","0.1099","0.1172","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517794","7.1117","0.0003","7.1194","0.0004","12.015","0.0007","74.345","0.005","85.823","0.004","79.083","0.004","575.01","0.05","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H12 F N O4 -","- C12 H12 F N O4 -","- C24 H24 F2 N2 O8 -","2","1","","Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana","Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.","The journal of physical chemistry. A","2014","118","40","9540","9551","10.1021/jp506355f","","","0.71073","MoKα","","0.0388","0.0354","","","0.0953","0.0986","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517806","10.5253","0.0005","17.2681","0.0008","20.8581","0.001","90","","90","","90","","3791","0.3","150","2","150","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C34 H46 Cl2 N10 O2 Pt -","- C34 H46 Cl2 N10 O2 Pt -","- C136 H184 Cl8 N40 O8 Pt4 -","4","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0758","0.0334","","","0.057","0.0668","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517807","10.4214","0.0002","17.7041","0.0003","21.4018","0.0005","90","","90","","90","","3948.66","0.14","123","2","123","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C36 H50 Cl2 N10 O2 Pt -","- C36 H50 Cl2 N10 O2 Pt -","- C144 H200 Cl8 N40 O8 Pt4 -","4","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0539","0.031","","","0.0554","0.0652","","","","","","1.146","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517808","10.03","0.0003","10.1874","0.0003","10.6219","0.0004","91.285","0.002","106.122","0.003","102.222","0.002","1015.21","0.06","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H54 Cl2 N10 O2 Pt -","- C38 H54 Cl2 N10 O2 Pt -","- C38 H54 Cl2 N10 O2 Pt -","1","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0157","0.0157","","","0.038","0.038","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517809","8.8123","0.0005","21.8035","0.0013","10.7171","0.0006","90","","105.572","0.001","90","","1983.6","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C38 H50 Cl2 N10 O4 Pt -","- C38 H50 Cl2 N10 O4 Pt -","- C76 H100 Cl4 N20 O8 Pt2 -","2","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0253","0.0184","","","0.0425","0.0455","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517810","10.7643","0.0002","17.784","0.0002","22.2899","0.0004","90","","90","","90","","4267.01","0.12","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C40 H54 Cl2 N10 O4 Pt -","- C40 H54 Cl2 N10 O4 Pt -","- C160 H216 Cl8 N40 O16 Pt4 -","4","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.065","0.0301","","","0.0388","0.0449","","","","","","1.091","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517811","8.947","0.0009","10.8626","0.0011","11.7344","0.0012","94.084","0.005","109.329","0.005","104.174","0.005","1028.84","0.19","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H54 Br2 N10 O2 Pt -","- C40 H54 Br2 N10 O2 Pt -","- C40 H54 Br2 N10 O2 Pt -","1","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0983","0.028","","","0.0654","0.0709","","","","","","1.1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517954","15.2874","0.0013","21.91635","0.00083","8.41473","0.00032","90","","88.9643","0.0069","90","","2818.8","0.3","298","","298","","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H31 Cs O14 U2 -","- C16 H31 Cs O14 U2 -","- C64 H124 Cs4 O56 U8 -","4","1","","Vologzhanina, Anna V.; Savchenkov, Anton V.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Bushmarinov, Ivan S.; Pushkin, Denis V.; Serezhkina, Larisa B.","Electronic Structure of Cesium Butyratouranylate(VI) as Derived from DFT-assisted Powder X-ray Diffraction Data.","The journal of physical chemistry. A","2014","118","41","9745","9752","10.1021/jp507386j","powder diffraction","x-ray","1.5406","CuKα~1~","","","","","","","","","0.015","2.734","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518735","10.981","0.002","16.009","0.0019","19.987","0.0018","90","","90","","90","","3513.6","0.8","122","1","122","1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C46 H34 N4 O4 -","- C46 H34 N4 O4 -","- C184 H136 N16 O16 -","4","0.5","","Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob","Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.","The journal of physical chemistry. A","2015","119","10","1906","1916","10.1021/jp5122849","","","0.71073","MoKα","","0.0908","0.062","","","0.1469","0.1686","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518736","10.069","0.004","13.876","0.003","16.5","0.006","109.803","0.019","94.46","0.02","103.692","0.02","2075.7","1.3","122","1","122","1","","","","","","","","4","P -1","-P 1","2","","","","- C55 H48 N2 O3 -","- C55 H48 N2 O3 -","- C110 H96 N4 O6 -","2","1","","Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob","Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.","The journal of physical chemistry. A","2015","119","10","1906","1916","10.1021/jp5122849","","","0.71073","MoKα","","0.0733","0.0501","","","0.1116","0.1255","","","","","","1.055","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518737","8.5037","0.0011","9.8109","0.0013","13.1211","0.0007","92.898","0.01","97.615","0.009","107.974","0.009","1027.2","0.2","122","1","122","1","","","","","","","","4","P -1","-P 1","2","","","","- C55 H44 N2 O2 -","- C55 H44 N2 O2 -","- C55 H44 N2 O2 -","1","0.5","","Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob","Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.","The journal of physical chemistry. A","2015","119","10","1906","1916","10.1021/jp5122849","","","0.71073","MoKα","","0.0706","0.0495","","","0.1128","0.1283","","","","","","1.008","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518931","21.7652","0.0008","20.7937","0.0008","17.9564","0.0007","90","","95.343","0.002","90","","8091.4","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C37.5 H4 Br8 Cl F15 N4 -","- C37.5 H4 Br8 Cl F15 N4 -","- C300 H32 Br64 Cl8 F120 N32 -","8","1","","Capar, Jan; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik","Molecular structures of free-base corroles: nonplanarity, chirality, and enantiomerization.","The journal of physical chemistry. A","2015","119","14","3452","3457","10.1021/jp511188c","","","0.6199","synchrotron","","0.07","0.0452","","","0.1235","0.1416","","","","","","1.032","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1519650","11.8085","0.0009","15.4553","0.0012","25.507","0.002","73.327","0.003","88.656","0.003","71.56","0.003","4218.8","0.6","123","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C52 H45 N3 O6 -","- C52 H45 N3 O6 -","- C208 H180 N12 O24 -","4","2","","Heinz, Luisa G.; Yushchenko, Oleksandr; Neuburger, Markus; Vauthey, Eric; Wenger, Oliver S.","Tetramethoxybenzene is a Good Building Block for Molecular Wires: Insights from Photoinduced Electron Transfer.","The journal of physical chemistry. A","2015","119","22","5676","","10.1021/acs.jpca.5b03649","","","1.54178","CuKα","","0.0683","0.0659","","0.0767","0.0693","0.0688","","","","","","1.074","","","","has coordinates","138288","2020-10-21","18:00:00",""
"1519687","19.8829","0.0006","17.3599","0.0006","17.7114","0.0007","90","0.0013","93.9113","0.0012","90","0.003","6099.1","0.4","123","","123","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C59 H41 Eu F18 O8 P2 Ru2 -","- C59 H41 Eu F18 O8 P2 Ru2 -","- C236 H164 Eu4 F72 O32 P8 Ru8 -","4","0.5","","Hasegawa, Yasuchika; Sato, Nao; Hirai, Yuichi; Nakanishi, Takayuki; Kitagawa, Yuichi; Kobayashi, Atsushi; Kato, Masako; Seki, Tomohiro; Ito, Hajime; Fushimi, Koji","Enhanced electric dipole transition in lanthanide complex with organometallic ruthenocene units.","The journal of physical chemistry. A","2015","119","20","4825","4833","10.1021/acs.jpca.5b01809","","","0.71075","MoKα","","0.0367","0.0328","","","0.0887","0.0912","","","","","","1.076","","","","has coordinates","138289","2020-10-21","18:00:00",""
"1519688","13.2288","0.0008","15.9521","0.0009","25.7223","0.0015","89.205","0.002","78.7105","0.0018","85.587","0.002","5307.3","0.5","123","","123","","","","","","","","","7","P -1","-P 1","2","","","","- C49 H31 Eu F18 O8 P2 Ru -","- C49 H31 Eu F18 O8 P2 Ru -","- C196 H124 Eu4 F72 O32 P8 Ru4 -","4","2","","Hasegawa, Yasuchika; Sato, Nao; Hirai, Yuichi; Nakanishi, Takayuki; Kitagawa, Yuichi; Kobayashi, Atsushi; Kato, Masako; Seki, Tomohiro; Ito, Hajime; Fushimi, Koji","Enhanced electric dipole transition in lanthanide complex with organometallic ruthenocene units.","The journal of physical chemistry. A","2015","119","20","4825","4833","10.1021/acs.jpca.5b01809","","","0.71075","MoKα","","0.1206","0.1004","","","0.2715","0.2779","","","","","","1.616","","","","has coordinates","138289","2020-10-21","18:00:00",""
"1519689","11.152","0.003","12.874","0.003","13.332","0.003","90","","90.179","0.006","90","","1914.1","0.8","123","","123","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C28 H21 N -","- C28 H21 N -","- C112 H84 N4 -","4","1","","Sasaki, Shunsuke; Hattori, Kengo; Igawa, Kazunobu; Konishi, Gen-Ichi","Directional Control of π-Conjugation Enabled by Distortion of the Donor Plane in Diarylaminoanthracenes: A Photophysical Study.","The journal of physical chemistry. A","2015","119","20","4898","4906","10.1021/acs.jpca.5b03238","","","0.71075","MoKα","","0.1449","0.1179","","","0.1882","0.1984","","","","","","1.246","","","","has coordinates","138290","2020-10-21","18:00:00",""
"1519690","12.939","0.003","8.692","0.002","16.454","0.004","90","","105.933","0.016","90","","1779.4","0.7","123","","123","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C26 H19 N -","- C26 H18 N -","- C104 H72 N4 -","4","1","","Sasaki, Shunsuke; Hattori, Kengo; Igawa, Kazunobu; Konishi, Gen-Ichi","Directional Control of π-Conjugation Enabled by Distortion of the Donor Plane in Diarylaminoanthracenes: A Photophysical Study.","The journal of physical chemistry. A","2015","119","20","4898","4906","10.1021/acs.jpca.5b03238","","","1.54187","CuKα","","","0.0463","","","","0.1073","","","","","","1","","","","has coordinates","138290","2020-10-21","18:00:00",""
"1520293","14.2564","0.0005","4.6063","0.0002","10.7577","0.0003","90","","90","","90","","706.45","0.04","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C5 H5 Br2 N -","- C5 H5 Br2 N -","- C20 H20 Br8 N4 -","4","1","","Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.","Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.","The journal of physical chemistry. A","2015","119","18","4108","4117","10.1021/acs.jpca.5b02102","","","0.71073","MoKα","","0.0308","0.0256","","","0.0548","0.0572","","","","","","1.067","","","","has coordinates","138011","2020-10-21","18:00:00",""
"1520294","7.3965","0.0003","14.3362","0.0004","14.5021","0.0004","90","","90","","90","","1537.77","0.09","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C7 H10 Cl N -","- C7 H10 Cl N -","- C56 H80 Cl8 N8 -","8","1","","Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.","Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.","The journal of physical chemistry. A","2015","119","18","4108","4117","10.1021/acs.jpca.5b02102","","","0.71073","MoKα","","0.0444","0.0401","","","0.1077","0.1117","","","","","","1.034","","","","has coordinates","138012","2020-10-21","18:00:00",""
"1520295","10.8192","0.001","16.9726","0.0005","6.8298","0.0007","90","","130.762","0.016","90","","949.9","0.3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C5 H7 Br2 Cl N2 O -","- C5 H7 Br2 Cl N2 O -","- C20 H28 Br8 Cl4 N8 O4 -","4","1","","Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.","Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.","The journal of physical chemistry. A","2015","119","18","4108","4117","10.1021/acs.jpca.5b02102","","","0.71073","MoKα","","0.0465","0.0327","","","0.0704","0.0761","","","","","","1.021","","","","has coordinates","138013","2020-10-21","18:00:00",""
"1520381","4.6265","0.0004","5.6189","0.0006","38.026","0.004","90","","90.753","0.004","90","","988.43","0.17","90","","90","","","","","","","","","4","P 1 n 1","P -2yac","7","","","","- C21 H31 N3 O2 -","- C21 H31 N3 O2 -","- C42 H62 N6 O4 -","2","1","","Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki","Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.","The journal of physical chemistry. A","2015","119","24","6223","6231","10.1021/acs.jpca.5b02850","","","1.54187","CuKα","","0.1511","0.0903","","","0.2308","0.301","","","","","","1.131","","","","has coordinates","140174","2020-10-21","18:00:00",""
"1520382","9.7164","","12.2827","","20.5362","","89.4219","","77.1355","","72.4856","","2274.31","","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C44 H67 I Li N7 O5 -","- C44 H67 I Li N7 O5 -","- C88 H134 I2 Li2 N14 O10 -","2","1","","Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki","Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.","The journal of physical chemistry. A","2015","119","24","6223","6231","10.1021/acs.jpca.5b02850","","","1.54187","CuKα","","0.0673","0.0572","","","0.1267","0.1322","","","","","","1.068","","","","has coordinates","140174","2020-10-21","18:00:00",""
"1520383","7.72739","0.00014","52.0258","0.0009","28.9218","0.0005","90","","93.4544","0.0008","90","","11606.1","0.4","90","","90","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C37 H67 Cl N4 O2 -","- C37 H67 Cl N4 O2 -","- C444 H804 Cl12 N48 O24 -","12","3","","Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki","Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.","The journal of physical chemistry. A","2015","119","24","6223","6231","10.1021/acs.jpca.5b02850","","","1.54187","CuKα","","0.3103","0.1093","","","0.2666","0.3795","","","","","","0.864","","","","has coordinates","140174","2020-10-21","18:00:00",""
"1520384","8.0639","0.0006","16.5724","0.0011","29.689","0.002","79.436","0.003","86.017","0.004","89.75","0.003","3890.8","0.5","90","","90","","","","","","","","","4","P -1","-P 1","2","","","","- C37 H66 N4 O4 -","- C37 H66 N4 O4 -","- C148 H264 N16 O16 -","4","2","","Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki","Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.","The journal of physical chemistry. A","2015","119","24","6223","6231","10.1021/acs.jpca.5b02850","","","1.54187","CuKα","","0.3919","0.1477","","","0.319","0.4673","","","","","","0.911","","","","has coordinates","140174","2020-10-21","18:00:00",""
"1529344","12.3376","0.001","19.514","0.002","7.6624","0.0009","90","","102.727","0.009","90","","1799.4","0.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H18 Br O6 P S -","- C13 H18 Br O6 P S -","- C52 H72 Br4 O24 P4 S4 -","4","1","","Rodrigues, Alessandro; Olivato, Paulo R.; Zukerman-Schpector, Julio; Maganhi, Stella H.; Reis, Adriana K. C. A.; Tiekink, Edward R. T.","Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted α-Methylsulfonyl-α-diethoxyphosphoryl Acetophenones by X-ray and DFT Molecular Orbital Calculations.","The journal of physical chemistry. A","2015","119","32","8714","8723","10.1021/acs.jpca.5b04019","","","0.71073","MoKα","","0.1829","0.0463","","","0.084","0.1124","","","","","","0.964","","","","has coordinates,has disorder","154717","2020-10-21","18:00:00",""
"1529713","16.679","0.006","11.552","0.004","19.833","0.007","90","","101.57","0.005","90","","3744","2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C45 H35 B2 F4 N5 -","- C45 H35 B2 F4 N5 -","- C180 H140 B8 F16 N20 -","4","1","","Kumar, Sunit; Gobeze, Habtom B.; Chatterjee, Tamal; D'Souza, Francis; Ravikanth, Mangalampalli","Directly Connected AzaBODIPY-BODIPY Dyad: Synthesis, Crystal Structure, and Ground- and Excited-State Interactions.","The journal of physical chemistry. A","2015","119","30","8338","8348","10.1021/acs.jpca.5b06328","","","0.7107","MoKα","","0.0802","0.0712","","","0.1437","0.1493","","","","","","1.171","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540571","8.917","0.0004","7.6126","0.0003","15.0884","0.0006","90","","90","","90","","1024.22","0.07","200","2","200","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C11 H14 N2 -","- C11 H14 N2 -","- C44 H56 N8 -","4","0.5","","Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.","Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.","The journal of physical chemistry. A","2015","119","49","11820","11836","10.1021/acs.jpca.5b09368","","","0.71073","MoKα","","0.077","0.0641","","","0.1708","0.1785","","","","","","1.071","","","","has coordinates","173599","2020-10-21","18:00:00",""
"1540572","8.4033","0.0017","8.2068","0.0016","10.092","0.002","90","","92.33","0.03","90","","695.4","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","DTABN","4-(di-tert-butylamino)benzonitrile","","- C15 H22 N2 -","- C15 H22 N2 -","- C30 H44 N4 -","2","1","","Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.","Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.","The journal of physical chemistry. A","2015","119","49","11820","11836","10.1021/acs.jpca.5b09368","","x-ray","1.54178","CuKα","","0.0297","0.0294","","","0.0768","0.077","","","","","","1.026","","","","has coordinates","173599","2020-10-21","18:00:00",""
"1540573","6.575","0.0013","7.956","0.0016","9.875","0.002","90.42","0.03","107.21","0.03","101.99","0.03","481.4","0.2","223","2","223","2","","","","","","","","3","P -1","-P 1","2","","","","- C12 H12 N2 -","- C12 H12 N2 -","- C24 H24 N4 -","2","1","","Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.","Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.","The journal of physical chemistry. A","2015","119","49","11820","11836","10.1021/acs.jpca.5b09368","","","0.71073","MoKα","","0.0437","0.0379","","","0.0966","0.1012","","","","","","1.031","","","","has coordinates","173599","2020-10-21","18:00:00",""
"1540706","4.9472","0.0002","7.4767","0.0003","10.3691","0.0003","68.856","0.003","86.708","0.002","70.864","0.003","337.15","0.02","20","0.1","20","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C14 H10 N2 O8 -","2","1","","Zhurov, Vladimir V.; Pinkerton, A. Alan","Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic Acid-An Experimental and Theoretical QTAIM Analysis.","The journal of physical chemistry. A","2015","119","52","13092","13100","10.1021/acs.jpca.5b10027","","","0.71073","MoKα","","0.014","0.014","","","","0.016","0.0158","","","","","1.341","","","","has coordinates","173598","2020-10-21","18:00:00",""
"1543451","10.2168","0.0002","8.9068","0.0001","14.1388","0.0002","90","","96.912","0.001","90","","1277.27","0.03","143","2","143","2","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C33 H25 B F4 Ni -","- C33 H25 B F4 Ni -","- C66 H50 B2 F8 Ni2 -","2","1","","Craig, Peter R.; Havlas, Zdeněk; Trujillo, Marianela; Rempala, Pawel; Kirby, James P.; Miller, John R.; Noll, Bruce C.; Michl, Josef","Electronic Spectra of the Tetraphenylcyclobutadienecyclopentadienylnickel(II) Cation and Radical.","The journal of physical chemistry. A","2016","120","20","3456","3462","10.1021/acs.jpca.6b00648","","","0.71073","MoKα","","0.0473","0.0414","","","0.0935","0.0961","","","","","","1.038","","","","has coordinates","183547","2020-10-21","18:00:00",""
"1543452","10.4604","0.0007","15.2727","0.0011","7.3353","0.0005","90","","104.354","0.003","90","","1135.29","0.14","100","","99.98","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H4 Na2 O5 -","- C3 H4 Na2 O5 -","- C24 H32 Na16 O40 -","8","2","","Kissinger, Jared A.; Buttke, Lukas G.; Vinokur, Anastasiya I.; Guzei, Ilia A.; Beyer, Keith D.","Solubilities and Glass Formation in Aqueous Solutions of the Sodium Salts of Malonic Acid With and Without Ammonium Sulfate.","The journal of physical chemistry. A","2016","120","21","3827","3834","10.1021/acs.jpca.6b02656","","x-ray","1.54178","CuKα","","0.0244","0.0242","","","0.0647","0.0648","","","","","","1.135","","","","has coordinates","183548","2020-10-21","18:00:00",""
"1543603","5.6207","0.001","6.9699","0.0012","10.1484","0.0017","94.689","0.003","105.261","0.003","106.876","0.003","361.61","0.11","110","2","110","2","","","","","","","","6","P -1","-P 1","2","","","","- C8 H14 Cl2 I2 N2 O2 -","- C8 H14 Cl2 I2 N2 O2 -","- C8 H14 Cl2 I2 N2 O2 -","1","0.5","","Suponitsky, Kyrill Yu; Burakov, N. I.; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A.","Multiple Noncovalent Bonding in Halogen Complexes with Oxygen Organics. I. Tertiary Amides.","The journal of physical chemistry. A","2016","120","24","4179","4190","10.1021/acs.jpca.6b02192","","","0.71073","MoKα","","0.0295","0.0265","","","0.0697","0.0716","","","","","","1.047","","","","has coordinates","184186","2020-10-21","18:00:00",""
"1543604","21.369","0.003","5.6645","0.0007","11.478","0.0014","90","","119.78","0.002","90","","1205.9","0.3","110","2","110","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C8 H14 I2 N2 O2 -","- C8 H14 I2 N2 O2 -","- C32 H56 I8 N8 O8 -","4","0.5","","Suponitsky, Kyrill Yu; Burakov, N. I.; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A.","Multiple Noncovalent Bonding in Halogen Complexes with Oxygen Organics. I. Tertiary Amides.","The journal of physical chemistry. A","2016","120","24","4179","4190","10.1021/acs.jpca.6b02192","","","0.71073","MoKα","","0.0292","0.0275","","","0.0673","0.0683","","","","","","1.054","","","","has coordinates","184187","2020-10-21","18:00:00",""
"1545168","6.0518","0.0006","7.3418","0.0006","8.6695","0.0006","68.482","0.002","67.375","0.003","69.41","0.003","320.67","0.05","123","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H15 N S2 -","- C15 H15 N S2 -","- C15 H15 N S2 -","1","0.5","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study.","The journal of physical chemistry. A","2017","121","5","977","985","10.1021/acs.jpca.6b12287","","","0.71075","MoKα","","","0.0505","","","","0.0545","","","","","","0.999","","","","has coordinates","193604","2020-10-21","18:00:00",""
"1545414","8.363","0.0004","15.0592","0.0006","11.8316","0.0006","90","","100.073","0.0015","90","","1467.1","0.12","123","","123","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H16 Br N S2 -","- C15 H16 Br N S2 -","- C60 H64 Br4 N4 S8 -","4","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study.","The journal of physical chemistry. A","2017","121","5","977","985","10.1021/acs.jpca.6b12287","","","0.71075","MoKα","","","0.0739","","","","0.0811","","","","","","1.083","","","","has coordinates","193318","2020-10-21","18:00:00",""
"1547524","25.054","0.005","17.452","0.004","26.296","0.006","90","","90","","90","","11498","4","193","2","193","2","","","","","","","","8","P b c a","-P 2ac 2ab","61","","","","- C22.78 H30.48 Ag4 N1.7 Na6.96 Ni2 O35.69 S8 -","- C22.784 H30.48 Ag4 N1.696 Na6.964 Ni2 O35.696 S8 -","- C182.272 H243.84 Ag32 N13.568 Na55.712 Ni16 O285.568 S64 -","8","1","","Biltek, Scott R.; Reber, Arthur C.; Khanna, Shiv N.; Sen, Ayusman","Complete Ag4M2(DMSA)4 (M = Ni, Pd, Pt, DMSA = Dimercaptosuccinic Acid) Cluster Series: Optical Properties, Stability, and Structural Characterization.","The journal of physical chemistry. A","2017","121","28","5324","5331","10.1021/acs.jpca.7b04669","","","0.71073","MoKα","","0.1238","0.102","","","0.2274","0.2384","","","","","","1.147","","","","has coordinates,has disorder","201658","2020-10-21","18:00:00",""
"1547525","8.1458","0.0013","14.503","0.003","15.696","0.003","89.66","0.005","89.057","0.006","76.492","0.006","1802.8","0.6","150","2","150","2","","","","","","","synthesized by the authors","6","P -1","-P 1","2","","","","- C39 H34 F6 N2 O7 S2 -","- C39 H34 F6 N2 O7 S2 -","- C78 H68 F12 N4 O14 S4 -","2","1","","Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip","Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.","The journal of physical chemistry. A","2017","121","31","5842","5855","10.1021/acs.jpca.7b06057","","","0.71073","MoKα","","0.1099","0.0726","","","0.1798","0.2063","","","","","","1.033","","","","has coordinates","201659","2020-10-21","18:00:00",""
"1547526","13.703","0.001","22.2261","0.0015","23.066","0.0016","90","","90","","90","","7025.1","0.9","150","2","150","2","","","","","","","synthesized by the authors","6","P b c a","-P 2ac 2ab","61","","","","- C35 H31 F12 N3 O P2 -","- C35 H31 F12 N3 O P2 -","- C280 H248 F96 N24 O8 P16 -","8","1","","Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip","Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.","The journal of physical chemistry. A","2017","121","31","5842","5855","10.1021/acs.jpca.7b06057","","","0.71073","MoKα","","0.0892","0.0623","","","0.1546","0.1753","","","","","","1.029","","","","has coordinates,has disorder","201660","2020-10-21","18:00:00",""
"1547777","7.6012","0.0006","10.7068","0.0009","9.9472","0.0007","90","","100.274","0.0017","90","","796.57","0.11","296","","296","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C17 H19 N O2 S2 -","- C17 H19 N O2 S2 -","- C34 H38 N2 O4 S4 -","2","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.","The journal of physical chemistry. A","2017","121","44","8389","8398","10.1021/acs.jpca.7b08623","","","0.71075","MoKα","","","0.0666","","","","0.1408","","","","","","1.271","","","","has coordinates","203991","2020-10-21","18:00:00",""
"1547778","15.5091","0.0005","15.7579","0.0006","7.3886","0.0003","90","","90","","90","","1805.71","0.12","123","","123","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C17 H20 Br N O2 S2 -","- C17 H20 Br N O2 S2 -","- C68 H80 Br4 N4 O8 S8 -","4","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.","The journal of physical chemistry. A","2017","121","44","8389","8398","10.1021/acs.jpca.7b08623","","","0.71075","MoKα","","","0.068","","","","0.066","","","","","","1.012","","","","has coordinates","203991","2020-10-21","18:00:00",""
"1547779","6.738","0.0003","17.0684","0.0008","17.5974","0.0007","90","","90","","90","","2023.82","0.15","123","","123","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C19 H23 Br N2 O2 S2 -","- C19 H23 Br N2 O2 S2 -","- C76 H92 Br4 N8 O8 S8 -","4","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.","The journal of physical chemistry. A","2017","121","44","8389","8398","10.1021/acs.jpca.7b08623","","","0.71075","MoKα","","","0.0451","","","","0.0466","","","","","","0.968","","","","has coordinates","203991","2020-10-21","18:00:00",""
"1547780","7.398","0.0003","10.7677","0.0004","10.053","0.0004","90","","100.666","0.0014","90","","786.98","0.05","123","","123","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C17 H19 N O2 S2 -","- C17 H19 N O2 S2 -","- C34 H38 N2 O4 S4 -","2","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.","The journal of physical chemistry. A","2017","121","44","8389","8398","10.1021/acs.jpca.7b08623","","","0.71075","MoKα","","","0.0489","","","","0.147","","","","","","1.89","","","","has coordinates","203991","2020-10-21","18:00:00",""
"1548377","5.4904","0.0001","11.4912","0.0003","6.4556","0.0001","90","","95.571","0.002","90","","405.368","0.014","20","0.1","20","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 N10 O4 -","- C2 H8 N10 O4 -","- C4 H16 N20 O8 -","2","0.5","","Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Zhurova, Elizabeth A.; Pinkerton, A. Alan","Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50.","The journal of physical chemistry. A","2017","121","46","8962","8972","10.1021/acs.jpca.7b09367","","","0.71073","MoKα","","0.007","0.007","","","","0.005","0.008","","","","","1.333","","","","has coordinates","203944","2020-10-21","18:00:00",""
"1548378","23.4747","0.0014","18.168","0.001","17.265","0.0018","90","","124.479","0.001","90","","6069.8","0.8","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C60 H33 B Cl6 F24 N2 -","- C60 H33 B Cl6 F24 N2 -","- C240 H132 B4 Cl24 F96 N8 -","4","0.5","","Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.","NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.","The journal of physical chemistry. A","2017","121","45","8697","8705","10.1021/acs.jpca.7b09285","","","0.71073","MoKα","","0.0957","0.0699","","","0.1883","0.2147","","","","","","1.033","","","","has coordinates,has disorder","203945","2020-10-21","18:00:00",""
"1548379","24.307","0.004","18.043","0.003","19.611","0.004","90","","133.202","0.003","90","","6270","2","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C72 H47 B F24 N2 -","- C72 H46.5 B F24 N2 -","- C288 H186 B4 F96 N8 -","4","0.5","","Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.","NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.","The journal of physical chemistry. A","2017","121","45","8697","8705","10.1021/acs.jpca.7b09285","","","0.71073","MoKα","","0.098","0.0584","","","0.1442","0.1708","","","","","","1.023","","","","has coordinates,has disorder","203946","2020-10-21","18:00:00",""
"1548425","18.1623","0.0007","9.7531","0.0004","24.6826","0.0009","90","","109.337","0.002","90","","4125.6","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4.53 H3.64 Cl0.18 Co0.09 N0.53 -","- C4.53333 H3.55556 Cl0.177867 Co0.0888889 N0.533333 -","- C204 H160 Cl8.004 Co4 N24 -","45","11.25","","Ganguly, Sumit; Conradie, Jeanet; Bendix, Jesper; Gagnon, Kevin J.; McCormick, Laura J.; Ghosh, Abhik","Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States.","The journal of physical chemistry. A","2017","121","50","9589","9598","10.1021/acs.jpca.7b09440","","","0.7749","synchrotron","","0.09","0.0635","","","0.1593","0.1752","","","","","","1.021","","","","has coordinates","204872","2020-10-21","18:00:00",""
"1548426","15.5987","0.0006","20.4468","0.0008","17.467","0.0007","90","","96.297","0.003","90","","5537.4","0.4","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H33 Br8 Cl6 Co N6 -","- C52 H33 Br8 Cl6 Co N6 -","- C208 H132 Br32 Cl24 Co4 N24 -","4","1","","Ganguly, Sumit; Conradie, Jeanet; Bendix, Jesper; Gagnon, Kevin J.; McCormick, Laura J.; Ghosh, Abhik","Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States.","The journal of physical chemistry. A","2017","121","50","9589","9598","10.1021/acs.jpca.7b09440","","","0.7749","synchrotron","","0.0761","0.0483","","","0.1076","0.1202","","","","","","1.014","","","","has coordinates,has disorder","204872","2020-10-21","18:00:00",""
"1549031","6.812","0.0006","22.167","0.002","9.4317","0.0008","90","","91.2974","0.001","90","","1423.8","0.2","103","2","103","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H16 N4 O -","- C16 H16 N4 O -","- C64 H64 N16 O4 -","4","1","","Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei","Fluorescence of Hydroxyphenyl-Substituted ""Click"" Triazoles.","The journal of physical chemistry. A","2018","122","11","2956","2973","10.1021/acs.jpca.8b00577","","","0.71073","MoKα","","0.0428","0.0362","","","0.0835","0.0878","","","","","","0.98","","","","has coordinates","227639","2020-10-21","18:00:00",""
"1549032","7.6447","0.0002","13.1287","0.0004","29.1836","0.0008","90","","90","","90","","2929.01","0.14","103","2","103","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H16 N4 O -","- C16 H16 N4 O -","- C128 H128 N32 O8 -","8","1","","Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei","Fluorescence of Hydroxyphenyl-Substituted ""Click"" Triazoles.","The journal of physical chemistry. A","2018","122","11","2956","2973","10.1021/acs.jpca.8b00577","","","0.71073","MoKα","","0.0602","0.0421","","","0.1165","0.1349","","","","","","1.085","","","","has coordinates","227639","2020-10-21","18:00:00",""
"1551027","8.5837","0.0003","12.3394","0.0004","19.5795","0.0006","90","","90","","90","","2073.82","0.12","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H27.88 F N3 O3.94 -","- C18 H27.88 F N3 O3.94 -","- C72 H111.52 F4 N12 O15.76 -","4","1","","Fischer, Joshua L.; Elvir, Brayan R.; DeLucia, Sally-Ann; Blodgett, Karl N.; Zeller, Matthias; Kubasik, Matthew A.; Zwier, Timothy S.","Single-Conformation Spectroscopy of Capped Aminoisobutyric Acid Dipeptides: The Effect of C-Terminal Cap Chromophores on Conformation.","The journal of physical chemistry. A","2019","123","19","4178","4187","10.1021/acs.jpca.9b01698","","","1.54178","CuKα","","0.0373","0.035","","","0.0958","0.0981","","","","","","1.07","","","","has coordinates","223239","2020-10-21","18:00:00",""
"1552723","8.3193","0.0003","16.3409","0.0006","9.4115","0.0004","90","","113.866","0.002","90","","1170.04","0.08","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H12 O -","- C16 H12 O -","- C64 H48 O4 -","4","1","","Philip, Abbey M.; Gudem, Mahesh; Sebastian, Ebin; Hariharan, Mahesh","Decoding the Curious Tale of Atypical Intersystem Crossing Dynamics in Regioisomeric Acetylanthracenes.","The journal of physical chemistry. A","2019","123","29","6105","6112","10.1021/acs.jpca.9b00766","","","0.71073","MoKα","","0.0575","0.0381","","","0.0975","0.1111","","","","","","1.025","","","","has coordinates","223156","2020-10-21","18:00:00",""
"1552724","13.6994","0.0002","18.2829","0.0004","20.3552","0.0003","115.988","0.001","92.951","0.001","108.684","0.001","4229.62","0.14","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","","","- C26 H18 F3 I3 N O P -","- C26 H18 F3 I3 N O P -","- C156 H108 F18 I18 N6 O6 P6 -","6","3","","Xu, Yijue; Gabidullin, Bulat; Bryce, David L.","Single-Crystal NMR Characterization of Halogen Bonds.","The journal of physical chemistry. A","2019","123","29","6194","6209","10.1021/acs.jpca.9b03587","","","0.71073","MoKα","","0.0983","0.0427","","","0.0904","0.1179","","","","","","0.975","","","","has coordinates","223157","2020-10-21","18:00:00",""
"1552725","4.5247","0.0003","9.3311","0.0007","10.6259","0.0008","65.332","0.002","81.052","0.003","85.766","0.003","402.71","0.05","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H4 I2 N2 O -","- C4 H4 I2 N2 O -","- C8 H8 I4 N4 O2 -","2","1","","Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.","Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.","The journal of physical chemistry. A","2019","123","32","7113","7123","10.1021/acs.jpca.9b05549","","","0.71073","MoKα","","0.0389","0.0327","","","0.091","0.0951","","","","","","1.095","","","","has coordinates","223158","2020-10-21","18:00:00",""
"1552726","8.1349","0.001","8.1507","0.0009","8.5804","0.0011","105.23","0.003","115.097","0.003","98.513","0.003","474.7","0.1","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H7 I2 N O -","- C6 H7 I2 N O -","- C12 H14 I4 N2 O2 -","2","1","","Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.","Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.","The journal of physical chemistry. A","2019","123","32","7113","7123","10.1021/acs.jpca.9b05549","","","0.71073","MoKα","","0.0426","0.0357","","","0.0884","0.093","","","","","","1.039","","","","has coordinates","223159","2020-10-21","18:00:00",""
"1552727","10.2279","0.0011","12.2184","0.0012","12.5067","0.0013","112.438","0.003","101.82","0.004","98.066","0.004","1372.1","0.3","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H8 Cl I2 N O -","- C13 H8 Cl I2 N O -","- C52 H32 Cl4 I8 N4 O4 -","4","2","","Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.","Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.","The journal of physical chemistry. A","2019","123","32","7113","7123","10.1021/acs.jpca.9b05549","","","0.71073","MoKα","","0.0581","0.0326","","","0.0795","0.0857","","","","","","1.023","","","","has coordinates","223160","2020-10-21","18:00:00",""
"1552728","8.2601","0.0008","8.6523","0.0007","13.4871","0.0014","90","","95.264","0.004","90","","959.84","0.16","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H7 I2 N O -","- C6 H7 I2 N O -","- C24 H28 I8 N4 O4 -","4","1","","Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.","Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.","The journal of physical chemistry. A","2019","123","32","7113","7123","10.1021/acs.jpca.9b05549","","","0.71073","MoKα","","0.0494","0.0391","","","0.1029","0.1082","","","","","","1.077","","","","has coordinates","223161","2020-10-21","18:00:00",""
"1552729","4.4017","0.0005","19.811","0.003","11.9038","0.0011","90","","95.818","0.004","90","","1032.7","0.2","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H6 I2 N2 O -","- C8 H6 I2 N2 O -","- C32 H24 I8 N8 O4 -","4","1","","Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.","Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.","The journal of physical chemistry. A","2019","123","32","7113","7123","10.1021/acs.jpca.9b05549","","","0.71073","MoKα","","0.0422","0.0263","","","0.0474","0.0512","","","","","","1.093","","","","has coordinates","223162","2020-10-21","18:00:00",""
"1552730","8.2802","0.0005","8.425","0.0005","9.0335","0.0005","87.808","0.002","71.668","0.002","67.28","0.002","549.28","0.06","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C7 H10 I2 N2 O -","- C7 H10 I2 N2 O -","- C14 H20 I4 N4 O2 -","2","1","","Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.","Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.","The journal of physical chemistry. A","2019","123","32","7113","7123","10.1021/acs.jpca.9b05549","","","0.71073","MoKα","","0.0489","0.0264","","","0.0399","0.0441","","","","","","1.032","","","","has coordinates","223163","2020-10-21","18:00:00",""
"1552731","13.9644","0.0015","8.6246","0.0009","14.0947","0.0015","90","","117.997","0.002","90","","1498.9","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H44 Cl2 N4 Pt -","- C30 H44 Cl2 N4 Pt -","- C60 H88 Cl4 N8 Pt2 -","2","0.5","","Bullock, James D.; Valandro, Silvano R.; Sulicz, Amanda N.; Zeman, 4th, Charles J; Abboud, Khalil A.; Schanze, Kirk S.","Blue Phosphorescent <i>trans</i>-N-Heterocyclic Carbene Platinum Acetylides: Dependence on Energy Gap and Conformation.","The journal of physical chemistry. A","2019","123","42","9069","9078","10.1021/acs.jpca.9b07079","","","0.71073","MoKα","","0.0164","0.012","","","0.0318","0.0335","","","","","","1.09","","","","has coordinates","223164","2020-10-21","18:00:00",""
"1552732","3.7157","0.0002","5.5117","0.0002","16.3825","0.0006","90","","93.399","0.004","90","","334.92","0.03","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","2,5-dihydroxyterephthalaldehyde","2,5-dihydroxybenzene-1,4-dicarbaaldehyde","","- C8 H6 O4 -","- C8 H6 O4 -","- C16 H12 O8 -","2","0.5","","Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz","Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).","The journal of physical chemistry. A","2019","123","40","8674","8689","10.1021/acs.jpca.9b07360","","x-ray","1.54184","CuKα","","0.0349","0.0329","","","0.0911","0.0936","","","","","","1.036","","","","has coordinates","223165","2020-10-21","18:00:00",""
"1552733","7.4756","0.0004","8.2973","0.0005","11.9343","0.0007","78.758","0.005","76.136","0.005","84.789","0.005","704.14","0.07","100","2","100","2","","","","","","","","3","P -1","-P 1","2","4,6-dihydroxyisophthalaldehyde","4,6-dihydroxybenzene-1,3-dicarbaldehyde","","- C8 H6 O4 -","- C8 H6 O4 -","- C32 H24 O16 -","4","2","","Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz","Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).","The journal of physical chemistry. A","2019","123","40","8674","8689","10.1021/acs.jpca.9b07360","","x-ray","1.54178","CuKα","","0.0337","0.032","","","0.0885","0.0907","","","","","","1.05","","","","has coordinates","223165","2020-10-21","18:00:00",""
"1552734","4.7435","0.0001","12.9275","0.0002","22.1367","0.0004","90","","90","","90","","1357.46","0.04","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","2,3-dihydroxyterephthalaldehyde","2,3-dihydroxybenzene-1,4-dicarbaldehyde","","- C8 H6 O4 -","- C8 H6 O4 -","- C64 H48 O32 -","8","2","","Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz","Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).","The journal of physical chemistry. A","2019","123","40","8674","8689","10.1021/acs.jpca.9b07360","","x-ray","1.54184","CuKα","","0.0294","0.0283","","","0.0738","0.0748","","","","","","1.05","","","","has coordinates","223165","2020-10-21","18:00:00",""
"1552735","3.807","0.0001","7.3986","0.0002","12.547","0.0004","90","","95.445","0.003","90","","351.81","0.017","250","2","250","2","","","","","","","","3","P 1 21 1","P 2yb","4","3,6-dihydroxyphthalaldehyde","3,6-dihydroxybenzene-1,2-dicarbaldehyde","","- C8 H6 O4 -","- C8 H6 O4 -","- C16 H12 O8 -","2","1","","Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz","Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).","The journal of physical chemistry. A","2019","123","40","8674","8689","10.1021/acs.jpca.9b07360","","x-ray","1.54184","CuKα","","0.0372","0.0339","","","0.094","0.0976","","","","","","1.059","","","","has coordinates","223165","2020-10-21","18:00:00",""
"1552736","15.5165","0.0018","3.7812","0.0001","16.046","0.003","90","","102.91","0.02","90","","917.6","0.2","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,5-bis(methoxymethoxy)naphthalene-2,6-dicarboxaldehyde","","- C12 H8 O4 -","- C12 H8 O4 -","- C48 H32 O16 -","4","1","","Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz","Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).","The journal of physical chemistry. A","2019","123","40","8674","8689","10.1021/acs.jpca.9b07360","","","1.5418","CuKα","","0.0449","0.0436","","","0.1187","0.1196","","","","","","1.058","","","","has coordinates","223165","2020-10-21","18:00:00",""
"1552737","11.4722","0.0001","11.9239","0.0002","12.9872","0.0002","82.0691","0.0008","84.5147","0.0008","80.9008","0.0008","1732.48","0.04","90","0.2","90","0.2","","","","","","","","4","P -1","-P 1","2","","","","- C48 H32.5 Cl O2 -","- C48 H32.5 Cl O2 -","- C96 H65 Cl2 O4 -","2","1","","Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.","Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.","The journal of physical chemistry. A","2019","123","35","7558","","10.1021/acs.jpca.9b04203","","","0.71073","MoKα","","0.056","0.0438","","","0.1128","0.121","","","","","","1.068","","","","has coordinates,has disorder","223166","2020-10-21","18:00:00",""
"1552738","16.4701","0.0004","10.2654","0.0003","19.1679","0.0005","90","","93.01","0.0015","90","","3236.29","0.15","90","0.2","90","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C40 H36 Si2 -","- C40 H36 Si2 -","- C160 H144 Si8 -","4","1","","Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.","Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.","The journal of physical chemistry. A","2019","123","35","7558","","10.1021/acs.jpca.9b04203","","","0.71073","MoKα","","0.0599","0.0406","","","0.1037","0.1162","","","","","","1.083","","","","has coordinates","223167","2020-10-21","18:00:00",""
"1552739","5.936","0.0002","17.1042","0.0006","30.6034","0.0013","90","","90","","90","","3107.2","0.2","90","0.2","90","0.2","","","","","","","","4","P b c m","-P 2c 2b","57","","","","- C36 H32 S2 Si2 -","- C36 H32 S2 Si2 -","- C144 H128 S8 Si8 -","4","0.5","","Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.","Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.","The journal of physical chemistry. A","2019","123","35","7558","","10.1021/acs.jpca.9b04203","","","1.54178","CuKα","","0.1005","0.0604","","","0.1506","0.1781","","","","","","1.053","","","","has coordinates,has disorder","223168","2020-10-21","18:00:00",""
"1552740","5.706","0.0001","24.2192","0.0007","21.9739","0.0007","90","","96.192","0.002","90","","3018.96","0.14","90","0.2","90","0.2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C46 H28 -","- C46 H28 -","- C184 H112 -","4","1","","Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.","Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.","The journal of physical chemistry. A","2019","123","35","7558","","10.1021/acs.jpca.9b04203","","","1.54178","CuKα","","0.0976","0.0525","","","0.1216","0.1461","","","","","","1.042","","","","has coordinates","223169","2020-10-21","18:00:00",""
"1552741","12.3334","0.0003","18.6789","0.0004","15.4407","0.0003","90","","112.638","0.001","90","","3283.09","0.13","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C40 H36 O2 Si2 -","- C40 H36 O2 Si2 -","- C160 H144 O8 Si8 -","4","1","","Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.","Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.","The journal of physical chemistry. A","2019","123","35","7558","","10.1021/acs.jpca.9b04203","","","0.71073","MoKα","","0.0601","0.0434","","","0.1111","0.1216","","","","","","1.103","","","","has coordinates","223170","2020-10-21","18:00:00",""
"1552742","18.9506","0.0003","5.3187","0.0001","33.0475","0.0007","90","","91.961","0.001","90","","3328.99","0.11","90","0.2","90","0.2","","","","","","","","2","I 1 2/a 1","-I 2ya","15","","","","- C50 H28 -","- C50 H28 -","- C200 H112 -","4","0.5","","Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.","Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.","The journal of physical chemistry. A","2019","123","35","7558","","10.1021/acs.jpca.9b04203","","","1.54178","CuKα","","0.0534","0.0395","","","0.1006","0.1091","","","","","","1.026","","","","has coordinates","223171","2020-10-21","18:00:00",""
"1552743","12.1794","0.0003","18.7124","0.0004","15.1146","0.0003","90","","113.338","0.0012","90","","3162.87","0.12","90","0.2","90","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H32 O2 S2 Si2 -","- C36 H32 O2 S2 Si2 -","- C144 H128 O8 S8 Si8 -","4","1","","Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.","Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.","The journal of physical chemistry. A","2019","123","35","7558","","10.1021/acs.jpca.9b04203","","","0.71073","MoKα","","0.0764","0.0515","","","0.1261","0.1383","","","","","","1.039","","","","has coordinates,has disorder","223172","2020-10-21","18:00:00",""
"1552744","9.9256","0.0006","19.9181","0.0012","18.5817","0.0012","90","","104.22","0.002","90","","3561","0.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C47 H37 B O -","- C47 H37 B O -","- C188 H148 B4 O4 -","4","1","","Santos, Willy G.; Budkina, Darya S.; Santagneli, Silvia H.; Tarnovsky, Alexander N.; Zukerman-Schpector, Julio; Ribeiro, Sidney J. L.","Ion-Pair Complexes of Pyrylium and Tetraarylborate as New Host-Guest Dyes: Photoinduced Electron Transfer Promoting Radical Polymerization.","The journal of physical chemistry. A","2019","123","34","7374","7383","10.1021/acs.jpca.9b03581","","","0.71073","MoKα","","0.0901","0.0542","","","0.1428","0.1645","","","","","","1.083","","","","has coordinates","223173","2020-10-21","18:00:00",""
"1552781","10.0109","0.0004","20.861","0.0008","20.4255","0.0008","90","","92.176","0.002","90","","4262.5","0.3","100","1","100","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C40 H20 Co6 O16 P2 -","- C40 H20 Co6 O16 P2 -","- C160 H80 Co24 O64 P8 -","4","1","","Racioppi, S.; Della Pergola, R.; Colombo, V.; Sironi, A.; Macchi, P.","Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co<sub>6</sub>X(CO)<sub>16</sub>]<sup>-</sup> Species.","The journal of physical chemistry. A","2018","122","22","5004","5015","10.1021/acs.jpca.8b02690","","x-ray","0.71073","MoKα","","0.094","0.032","","","0.0701","0.041","","","","","","1.14","","","","has coordinates","227413","2020-10-21","18:00:00",""
"1552782","10.01803","0.00006","20.87369","0.00009","20.43821","0.00009","90","","92.1609","0.0004","90","","4270.86","0.04","109.99","0.14","109.99","0.14","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C40 H20 Co6 O16 P2 -","- C40 H20 Co6 O16 P2 -","- C160 H80 Co24 O64 P8 -","4","1","","Racioppi, S.; Della Pergola, R.; Colombo, V.; Sironi, A.; Macchi, P.","Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co<sub>6</sub>X(CO)<sub>16</sub>]<sup>-</sup> Species.","The journal of physical chemistry. A","2018","122","22","5004","5015","10.1021/acs.jpca.8b02690","","x-ray","0.71073","MoKα","","0.045","0.022","","","0.0678","0.05","","","","","","1.25","","","","has coordinates","227414","2020-10-21","18:00:00",""
"1552783","11.5859","0.0003","20.1144","0.0004","18.9328","0.0004","90","","95.818","0.001","90","","4389.44","0.17","123","2","123.15","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C54 H54 O6 -","- C54 H54 O6 -","- C216 H216 O24 -","4","2","","Kosaka, Tomoyo; Iwai, Satono; Inoue, Yoshihisa; Moriuchi, Toshiyuki; Mori, Tadashi","Solvent and Temperature Effects on Dynamics and Chiroptical Properties of Propeller Chirality and Toroidal Interaction of Hexaarylbenzenes.","The journal of physical chemistry. A","2018","122","37","7455","7463","10.1021/acs.jpca.8b06535","","x-ray","1.54187","CuKα","","0.0558","0.0479","","","0.1312","0.1418","","","","","","1.01","","","","has coordinates","227415","2020-10-21","18:00:00",""
"1552784","13.3441","0.0013","14.6101","0.0009","20.1415","0.0019","90","","90","","90","","3926.8","0.6","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C18 H50 Cl12 Cu6 N6 O -","- C18 H50 Cl12 Cu6 N6 O -","- C72 H200 Cl48 Cu24 N24 O4 -","4","1","","Latouche, Camille; Gautier, Romain; Génois, Romain; Massuyeau, Florian","Structural and Spectroscopic Investigations of Two [Cu<sub>4</sub>X<sub>6</sub>]<sup>2-</sup> (X = Cl<sup>-</sup>, Br<sup>-</sup>) Clusters: A Joint Theoretical and Experimental Work.","The journal of physical chemistry. A","2018","122","19","4628","4634","10.1021/acs.jpca.8b02663","","x-ray","0.71073","MoKα","","0.1038","0.0499","","","0.0824","0.098","","","","","","1.024","","","","has coordinates","227416","2020-10-21","18:00:00",""
"1552785","6.7338","0.0001","6.9787","0.0002","13.2786","0.0002","90","","94.6091","0.0013","90","","621.99","0.02","20","0.1","20","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","bis-ammonium 2,2'-dinitramino-5,5'-bis(1-oxa-3,4-diazolate) dihydrate","","- C4 H12 N10 O8 -","- C4 H12 N10 O8 -","- C8 H24 N20 O16 -","2","0.5","","Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Hermann, Tobias S.; Pinkerton, A. Alan","QTAIM Assessment of the Intra- and Intermolecular Bonding in a Bis(nitramido-oxadiazolate) Energetic Ionic Salt at 20 K.","The journal of physical chemistry. A","2018","122","50","9676","9687","10.1021/acs.jpca.8b10065","","","0.71073","MoKα","","0.0094","0.0094","","","","0.0067","0.0109","","","","","1.3807","","","","has coordinates","227417","2020-10-21","18:00:00",""
"1552786","10.0815","0.0012","10.1807","0.0012","13.4349","0.0016","70.5601","0.0016","68.6395","0.0016","79.8573","0.0017","1208.6","0.2","180","2","180","2","","","","","","","","2","P -1","-P 1","2","C60.4tetrachloroethene","","","- C68 Cl16 -","- C68 Cl16 -","- C68 Cl16 -","1","0.5","","Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.","Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.","The journal of physical chemistry. A","2018","122","50","9626","9636","10.1021/acs.jpca.8b08740","","","0.71073","MoKα","","0.0698","0.0606","","","0.1565","0.164","","","","","","1.039","","","","has coordinates,has disorder","227418","2020-10-21","18:00:00",""
"1552787","10.093","0.002","10.189","0.002","13.214","0.003","102.27","0.03","111.08","0.03","100.52","0.03","1187.9","0.6","110","2","110","2","","","","","","","","2","P -1","-P 1","2","C60.4tetrachloroethene","","","- C68 Cl16 -","- C68 Cl16 -","- C68 Cl16 -","1","0.5","","Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.","Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.","The journal of physical chemistry. A","2018","122","50","9626","9636","10.1021/acs.jpca.8b08740","","","0.71073","MoKα","","0.052","0.0474","","","0.1332","0.1381","","","","","","1.065","","","","has coordinates","227419","2020-10-21","18:00:00",""
"1552788","10.1582","0.0016","19.167","0.003","19.192","0.003","110.978","0.002","102.503","0.002","102.42","0.002","3226.1","0.9","90","2","90","2","","","","","","","","3","P -1","-P 1","2","[60]fullerene chlorobenzene solvate","","","- C66 H5 Cl -","- C66 H5 Cl -","- C264 H20 Cl4 -","4","2","","Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.","Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.","The journal of physical chemistry. A","2018","122","50","9626","9636","10.1021/acs.jpca.8b08740","","","0.71069","MoKα","","0.0517","0.0474","","","0.1194","0.1231","","","","","","1.019","","","","has coordinates,has disorder","227420","2020-10-21","18:00:00",""
"1552789","9.974","0.003","31.629","0.009","10.014","0.003","90","","90.149","0.004","90","","3159.1","1.6","90","2","90","2","","","","","","","","2","C 1 c 1","C -2yc","9","","","","- C65 H12 -","- C65 H12 -","- C260 H48 -","4","1","","Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.","Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.","The journal of physical chemistry. A","2018","122","50","9626","9636","10.1021/acs.jpca.8b08740","","","0.71073","MoKα","","0.0466","0.0444","","","0.1199","0.1216","","","","","","1.24","","","","has coordinates","227421","2020-10-21","18:00:00",""
"1552790","13.5271","0.0019","9.9838","0.0014","16.017","0.002","90","","109.108","0.002","90","","2043.9","0.5","90","2","90","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","C60 . 3 C6H6","","","- C78 H18 -","- C78 H18 -","- C156 H36 -","2","0.5","","Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.","Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.","The journal of physical chemistry. A","2018","122","50","9626","9636","10.1021/acs.jpca.8b08740","","","0.71073","MoKα","","0.0599","0.0486","","","0.1183","0.1254","","","","","","1.045","","","","has coordinates,has disorder","227422","2020-10-21","18:00:00",""
"1552791","9.948","0.002","31.536","0.007","9.988","0.002","90","","90.035","0.003","90","","3133.4","1.1","90","2","90","2","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- C64 H10 O -","- C64 H10 O -","- C256 H40 O4 -","4","1","","Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.","Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.","The journal of physical chemistry. A","2018","122","50","9626","9636","10.1021/acs.jpca.8b08740","","","0.71073","MoKα","","0.0344","0.0342","","","0.0843","0.0847","","","","","","1.072","","","","has coordinates","227423","2020-10-21","18:00:00",""
"1552792","16.0981","0.0012","11.4891","0.0009","10.2043","0.0008","90","","102.026","0.0011","90","","1845.9","0.2","90","2","90","2","","","","","","","","2","C 1 2/m 1","-C 2y","12","C60.2tetrachloroethene","","","- C64 Cl8 -","- C64 Cl8 -","- C128 Cl16 -","2","0.25","","Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.","Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.","The journal of physical chemistry. A","2018","122","50","9626","9636","10.1021/acs.jpca.8b08740","","","0.71073","MoKα","","0.0423","0.0384","","","0.1086","0.1117","","","","","","1.04","","","","has coordinates","227424","2020-10-21","18:00:00",""
"1552793","20.8431","0.0008","17.181","0.0007","9.9614","0.0004","90","","107.503","0.002","90","","3402.1","0.2","90","2","90","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","C60.benzene.dichloromethane","","","- C67 H8 Cl2 -","- C67 H8 Cl2 -","- C268 H32 Cl8 -","4","0.5","","Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.","Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.","The journal of physical chemistry. A","2018","122","50","9626","9636","10.1021/acs.jpca.8b08740","","","0.71073","MoKα","","0.0731","0.0581","","","0.1486","0.1576","","","","","","1.031","","","","has coordinates,has disorder","227425","2020-10-21","18:00:00",""
"1552794","9.8681","0.0014","17.5","0.002","12.2922","0.0012","90","","102.706","0.011","90","","2070.8","0.4","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C17 H32 N2 O5 -","- C17 H32 N2 O5 -","- C68 H128 N8 O20 -","4","2","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N.","Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.","The journal of physical chemistry. A","2018","122","14","3665","3679","10.1021/acs.jpca.7b10939","","","0.71073","MoKα","","0.0462","0.0387","","","0.0895","0.0917","","","","","","1.01","","","","has coordinates","275856","2022-06-07","07:08:27",""
"1552795","10.3122","0.001","10.9803","0.0019","16.8121","0.0019","90","","106.622","0.011","90","","1824.1","0.4","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C32 H62 N4 O8 -","- C32 H62 N4 O8 -","- C64 H124 N8 O16 -","2","1","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N.","Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.","The journal of physical chemistry. A","2018","122","14","3665","3679","10.1021/acs.jpca.7b10939","","","0.71073","MoKα","","0.1827","0.0972","","","0.1744","0.2354","","","","","","1.02","","","","has coordinates","227427","2020-10-21","18:00:00",""
"1552796","5.2149","0.0006","15.0953","0.0011","27.017","0.003","90","","90","","90","","2126.8","0.4","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H36 N2 O5 -","- C19 H36 N2 O5 -","- C76 H144 N8 O20 -","4","1","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N.","Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.","The journal of physical chemistry. A","2018","122","14","3665","3679","10.1021/acs.jpca.7b10939","","","0.71073","MoKα","","0.1512","0.0945","","","0.1555","0.1878","","","","","","1.077","","","","has coordinates,has disorder","227428","2020-10-21","18:00:00",""
"1552797","10.2236","0.0011","12.3246","0.001","12.3403","0.0014","90","","109.388","0.012","90","","1466.7","0.3","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C25 H47 N3 O6 -","- C25 H47 N3 O6 -","- C50 H94 N6 O12 -","2","1","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N.","Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.","The journal of physical chemistry. A","2018","122","14","3665","3679","10.1021/acs.jpca.7b10939","","","0.71073","MoKα","","0.106","0.0714","","","0.1287","0.1443","","","","","","0.999","","","","has coordinates","227429","2020-10-21","18:00:00",""
"1552798","9.4237","0.0001","15.9868","0.0002","17.3878","0.0002","90","","90","","90","","2619.56","0.05","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C23 H43 N3 O6 -","- C23 H43 N3 O6 -","- C92 H172 N12 O24 -","4","1","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, B.; Venkatesha, Manjunath A.; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N.","Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.","The journal of physical chemistry. A","2018","122","14","3665","3679","10.1021/acs.jpca.7b10939","","","0.71073","MoKα","","0.0511","0.0359","","","0.0566","0.0602","","","","","","0.967","","","","has coordinates","227430","2020-10-21","18:00:00",""
"1552799","3.8354","0.0005","9.2168","0.0012","9.8872","0.0013","104.868","0.003","96.052","0.003","96.718","0.003","332.14","0.08","200","2","200","2","","","","","","","","3","P -1","-P 1","2","","","","- C8 H5 N3 -","- C8 H5 N3 -","- C16 H10 N6 -","2","1","","Tu, Ting-Husn; Chen, Yi-Ting; Shen, Jiun-Yi; Lin, Ta-Chun; Chou, Pi-Tai","Excited-State Proton Transfer in 3-Cyano-7-azaindole: From Aqueous Solution to Ice.","The journal of physical chemistry. A","2018","122","9","2479","2484","10.1021/acs.jpca.8b00379","","","0.71073","MoKα","","0.0491","0.0427","","","0.1098","0.1146","","","","","","1.057","","","","has coordinates","227431","2020-10-21","18:00:00",""
"1552800","12.6209","0.0008","10.7943","0.0007","12.6367","0.0008","90","","113.005","0.0009","90","","1584.63","0.18","90","","90","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H15 B2 N O4 -","- C17 H15 B2 N O4 -","- C68 H60 B8 N4 O16 -","4","1","","Jarzembska, Katarzyna N.; Kamiński, Radosław; Durka, Krzysztof; Woźniak, Krzysztof","Ground-State Charge-Density Distribution in a Crystal of the Luminescent ortho-Phenylenediboronic Acid Complex with 8-Hydroxyquinoline.","The journal of physical chemistry. A","2018","122","18","4508","4520","10.1021/acs.jpca.8b00832","","x-ray","0.71073","MoKα","","0.0375","0.0203","","","0.0453","0.0453","","","","","","0.951","","","","has coordinates,has disorder","227433","2020-10-21","18:00:00",""
"1552801","12.8697","0.0007","9.3437","0.0005","12.2616","0.0006","90","","112.405","0.0006","90","","1363.16","0.12","103","2","103","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H16 N4 O -","- C16 H16 N4 O -","- C64 H64 N16 O4 -","4","1","","Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei","Fluorescence of Hydroxyphenyl-Substituted ""Click"" Triazoles.","The journal of physical chemistry. A","2018","122","11","2956","2973","10.1021/acs.jpca.8b00577","","","0.71073","MoKα","","0.0443","0.0381","","","0.1107","0.1235","","","","","","1.071","","","","has coordinates","227434","2020-10-21","18:00:00",""
"1552802","11.6708","0.0005","11.9674","0.0005","8.2434","0.0004","90","","90.678","0.003","90","","1151.27","0.09","103","2","103","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 N3 O2 -","- C14 H10.911 N3 O2 -","- C56 H43.644 N12 O8 -","4","1","","Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei","Fluorescence of Hydroxyphenyl-Substituted ""Click"" Triazoles.","The journal of physical chemistry. A","2018","122","11","2956","2973","10.1021/acs.jpca.8b00577","","","0.71073","MoKα","","0.0659","0.0464","","","0.0835","0.0882","","","","","","1.311","","","","has coordinates,has disorder","227435","2020-10-21","18:00:00",""
"1552803","13.2955","0.0007","13.5219","0.0007","16.0082","0.0009","88.6723","0.0007","77.3876","0.0007","86.5291","0.0007","2803.2","0.3","103","2","103","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H16 N4 O -","- C16 H16 N4 O -","- C128 H128 N32 O8 -","8","4","","Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei","Fluorescence of Hydroxyphenyl-Substituted ""Click"" Triazoles.","The journal of physical chemistry. A","2018","122","11","2956","2973","10.1021/acs.jpca.8b00577","","","0.71073","MoKα","","0.0497","0.0396","","","0.091","0.0966","","","","","","1.001","","","","has coordinates","227436","2020-10-21","18:00:00",""
"1552804","12.5454","0.0013","24.231","0.003","22.154","0.002","90","","94.923","0.003","90","","6709.7","1.2","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C76 H62 N16 O3 Si4 -","- C76 H62 N16 O3 Si4 -","- C304 H248 N64 O12 Si16 -","4","1","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","x-ray","0.71073","MoKα","","0.1901","0.1147","","","0.2869","0.3485","","","","","","1.024","","","","has coordinates","227437","2020-10-21","18:00:00",""
"1552805","13.7746","0.0012","16.2985","0.0015","21.2476","0.0018","75.374","0.003","84.152","0.003","87.724","0.003","4591.1","0.7","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C104 H118 N16 O3 Si4 -","- C104 H118 N16 O3 Si4 -","- C208 H236 N32 O6 Si8 -","2","1","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","","0.71073","MoKα","","0.1543","0.0926","","","0.2368","0.2764","","","","","","1.022","","","","has coordinates,has disorder","227438","2020-10-21","18:00:00",""
"1552806","26.352","0.005","13.764","0.003","24.745","0.005","90","0.03","130.07","0.03","90","0.03","6868","4","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C80 H70 N16 O3 Si4 -","- C80 H70 N16 O3 Si4 -","- C320 H280 N64 O12 Si16 -","4","0.5","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","x-ray","0.71073","MoKα","","0.1684","0.0968","","","0.2401","0.2945","","","","","","1.031","","","","has coordinates","227439","2020-10-21","18:00:00",""
"1552807","18.5232","0.0011","18.343","0.001","25.6005","0.0013","90","","99.368","0.004","90","","8582.3","0.8","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C104 H70 Cl4 N16 O3 Si4 -","- C104 H70 Cl4 N16 O3 Si4 -","- C416 H280 Cl16 N64 O12 Si16 -","4","0.5","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","","1.54178","CuKα","","0.0605","0.0457","","","0.122","0.1323","","","","","","1.033","","","","has coordinates","227440","2020-10-21","18:00:00",""
"1552808","13.076","0.003","23.344","0.006","23.162","0.005","90","","90.104","0.011","90","","7070","3","100","2","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C82 H74 N16 O3 Si4 -","- C82 H74 N16 O3 Si4 -","- C328 H296 N64 O12 Si16 -","4","1","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","","0.71073","MoKα","","0.0834","0.0548","","","0.1303","0.1543","","","","","","1.035","","","","has coordinates","227441","2020-10-21","18:00:00",""
"1552809","17.2401","0.0011","19.3123","0.0016","41.135","0.003","90","","90","","90","","13695.7","1.7","100","2","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C77 H58 N16 O3 Si4 -","- C77 H58 N16 O3 Si4 -","- C616 H464 N128 O24 Si32 -","8","1","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","","1.54178","CuKα","","0.1227","0.0918","","","0.1962","0.208","","","","","","1.127","","","","has coordinates","227442","2020-10-21","18:00:00",""
"1552810","22.589","0.004","13.581","0.003","23.268","0.006","90","","113.211","0.005","90","","6560","3","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C76 H62 N16 O3 Si4 -","- C76 H62 N16 O3 Si4 -","- C304 H248 N64 O12 Si16 -","4","0.5","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","x-ray","0.71073","MoKα","","0.0804","0.0492","","","0.1209","0.1414","","","","","","1.004","","","","has coordinates","227443","2020-10-21","18:00:00",""
"1552811","13.7795","0.0013","22.43","0.002","26.079","0.002","77.793","0.003","81.704","0.003","76.746","0.003","7629.3","1.2","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C88 H86 N16 O3 Si4 -","- C88 H86 N16 O3 Si4 -","- C352 H344 N64 O12 Si16 -","4","2","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","x-ray","0.71073","MoKα","K-L~3~","0.1081","0.0671","","","0.1496","0.1737","","","","","","1.054","","","","has coordinates,has disorder","227444","2020-10-21","18:00:00",""
"1552812","14.531","0.003","19.058","0.004","23.065","0.005","90","0.03","99.2","0.03","90","0.03","6305","2","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C74 H58 N16 O3 Si4 -","- C74 H58 N16 O3 Si4 -","- C296 H232 N64 O12 Si16 -","4","0.5","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","x-ray","1.54184","CuKα","","0.0475","0.0458","","","0.1241","0.1258","","","","","","1.042","","","","has coordinates","227445","2020-10-21","18:00:00",""
"1552813","12.5819","0.0004","28.9066","0.0009","21.881","0.0008","90","","99.664","0.002","90","","7845.2","0.5","100","2","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C88 H86 N16 O3 Si4 -","- C88 H86 N16 O3 Si4 -","- C352 H344 N64 O12 Si16 -","4","1","","Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.","Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.","The journal of physical chemistry. A","2019","123","2","471","481","10.1021/acs.jpca.8b09247","","","0.71073","MoKα","","0.1135","0.0721","","","0.1684","0.2012","","","","","","1.027","","","","has coordinates","227446","2020-10-21","18:00:00",""
"1553992","7.0211","0.0002","8.3237","0.0002","15.1967","0.0004","86.651","0.0017","85.306","0.0019","89.485","0.0019","883.62","0.04","100","2","99.92","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H19 I N4 O4 -","- C16 H19 I N4 O4 -","- C32 H38 I2 N8 O8 -","2","1","","Rosokha, Sergiy V.; Loboda, Eric A.","Interplay of Halogen and π-π Charge-Transfer Bondings in Intermolecular Associates of Bromo- or Iododinitrobenzene with Tetramethyl-p-phenylenediamine.","The journal of physical chemistry. A","2015","119","16","3833","3842","10.1021/acs.jpca.5b01600","","","0.71073","MoKα","","0.0318","0.0266","","","0.0601","0.0628","","","","","","1.07","","","","has coordinates","236392","2020-10-21","18:00:00",""
"1553993","6.9478","0.0002","8.2799","0.0002","15.0522","0.0004","94.6594","0.0013","93.2402","0.0014","90.2781","0.0014","861.63","0.04","100","2","99.95","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H19 Br N4 O4 -","- C16 H19 Br N4 O4 -","- C32 H38 Br2 N8 O8 -","2","1","","Rosokha, Sergiy V.; Loboda, Eric A.","Interplay of Halogen and π-π Charge-Transfer Bondings in Intermolecular Associates of Bromo- or Iododinitrobenzene with Tetramethyl-p-phenylenediamine.","The journal of physical chemistry. A","2015","119","16","3833","3842","10.1021/acs.jpca.5b01600","","","0.71073","MoKα","","0.0498","0.0393","","","0.0986","0.1039","","","","","","1.023","","","","has coordinates","236394","2020-10-21","18:00:00",""
"1553994","7.7528","0.0004","19.1764","0.0011","11.3962","0.0006","90","","93.209","0.001","90","","1691.63","0.16","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H18 B Cl N2 O3 -","- C18 H18 B Cl N2 O3 -","- C72 H72 B4 Cl4 N8 O12 -","4","1","","Golub, Igor E.; Gulyaeva, Ekaterina S.; Filippov, Oleg A.; Dyadchenko, Victor P.; Belkova, Natalia V.; Epstein, Lina M.; Arkhipov, Dmitry E.; Shubina, Elena S.","Dihydrogen bond intermediated alcoholysis of dimethylamine-borane in nonaqueous media.","The journal of physical chemistry. A","2015","119","16","3853","3868","10.1021/acs.jpca.5b01921","","","0.71073","MoKα","","0.0643","0.0384","","","0.0927","0.1034","","","","","","1.016","","","","has coordinates","236396","2020-10-21","18:00:00",""
"1553995","9.4694","0.0008","13.2943","0.0011","14.0325","0.0012","90","","90.038","0.002","90","","1766.5","0.3","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H16 B F12 N O4 -","- C10 H16 B F12 N O4 -","- C40 H64 B4 F48 N4 O16 -","4","1","","Golub, Igor E.; Gulyaeva, Ekaterina S.; Filippov, Oleg A.; Dyadchenko, Victor P.; Belkova, Natalia V.; Epstein, Lina M.; Arkhipov, Dmitry E.; Shubina, Elena S.","Dihydrogen bond intermediated alcoholysis of dimethylamine-borane in nonaqueous media.","The journal of physical chemistry. A","2015","119","16","3853","3868","10.1021/acs.jpca.5b01921","","","0.71073","MoKα","","0.0875","0.0502","","","0.1","0.1161","","","","","","1.009","","","","has coordinates","236398","2020-10-21","18:00:00",""
"1553996","12.1161","0.0005","29.0903","0.0012","11.0501","0.0005","90","","92.127","0.002","90","","3892","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H25.95 Cd N6 O8.98 -","- C12 H16 Cd N6 O8.975 -","- C96 H128 Cd8 N48 O71.8 -","8","2","","Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline","Models for Copper Dynamic Behavior in Doped Cadmium dl-Histidine Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis.","The journal of physical chemistry. A","2015","119","45","11119","11127","10.1021/acs.jpca.5b07864","","","0.7749","synchrotron","","0.0732","0.0461","","","0.1035","0.1162","","","","","","1.036","","","","has coordinates,has disorder","236400","2020-10-21","18:00:00",""
"1553997","12.2555","0.0005","29.4689","0.0013","11.1087","0.0005","90","","92.396","0.002","90","","4008.5","0.3","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H25.8 Cd N6 O8.9 -","- C12 H16 Cd N6 O8.9 -","- C96 H128 Cd8 N48 O71.2 -","8","2","","Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline","Models for Copper Dynamic Behavior in Doped Cadmium dl-Histidine Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis.","The journal of physical chemistry. A","2015","119","45","11119","11127","10.1021/acs.jpca.5b07864","","","0.7749","synchrotron","","0.0795","0.0576","","","0.132","0.1485","","","","","","1.042","","","","has coordinates,has disorder","236402","2020-10-21","18:00:00",""
"1553998","9.9486","0.0011","10.079","0.0015","10.8072","0.0015","100.318","0.005","90.072","0.005","96.899","0.005","1058.1","0.2","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H21 Cl N -","- C29 H21 Cl N -","- C58 H42 Cl2 N2 -","2","1","","Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.","Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.","The journal of physical chemistry. A","2015","119","42","10481","10493","10.1021/acs.jpca.5b08445","","","0.71073","MoKα","","0.0938","0.0595","","","0.1771","0.2056","","","","","","1.049","","","","has coordinates,has disorder","236403","2020-10-21","18:00:00",""
"1553999","7.2042","0.0003","15.6697","0.0006","12.5803","0.0005","90","","91.753","0.002","90","","1419.5","0.1","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 O2 -","- C18 H14 O2 -","- C72 H56 O8 -","4","1","","Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.","Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.","The journal of physical chemistry. A","2015","119","42","10481","10493","10.1021/acs.jpca.5b08445","","","0.71073","MoKα","","0.0491","0.0378","","","0.1141","0.1211","","","","","","1.624","","","","has coordinates","236405","2020-10-21","18:00:00",""
"1554000","9.872","0.003","12.082","0.003","12.46","0.003","90","","103.028","0.009","90","","1447.9","0.7","298","2","298","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H15 N -","- C18 H15 N -","- C72 H60 N4 -","4","1","","Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.","Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.","The journal of physical chemistry. A","2015","119","42","10481","10493","10.1021/acs.jpca.5b08445","","","0.71073","MoKα","","0.1016","0.0515","","","0.1294","0.168","","","","","","1.034","","","","has coordinates","236407","2020-10-21","18:00:00",""
"1554001","13.8324","0.0009","9.3533","0.0006","10.2395","0.0004","90","","101.943","0.002","90","","1296.1","0.13","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C17 H12 O -","- C17 H12 O -","- C68 H48 O4 -","4","1","","Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.","Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.","The journal of physical chemistry. A","2015","119","42","10481","10493","10.1021/acs.jpca.5b08445","","","0.71073","MoKα","","0.0622","0.0376","","","0.1175","0.1454","","","","","","0.97","","","","has coordinates","236409","2020-10-21","18:00:00",""
"1554002","5.89","0.003","14.574","0.007","19.326","0.01","90","","93.463","0.008","90","","1655.9","1.4","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H24 N5 O -","- C16 H24 N5 O -","- C64 H96 N20 O4 -","4","1","","Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.","Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.","The journal of physical chemistry. A","2015","119","43","10750","10760","10.1021/acs.jpca.5b09295","","","0.71073","MoKα","","0.1059","0.0494","","","0.1036","0.1265","","","","","","0.997","","","","has coordinates","236411","2020-10-21","18:00:00",""
"1554003","16.865","0.0004","13.1791","0.0002","19.9462","0.0005","90","","90.015","0.003","90","","4433.35","0.17","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C17 H25 F3 N5 O4 S -","- C17 H25 F3 N5 O4 S -","- C136 H200 F24 N40 O32 S8 -","8","2","","Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.","Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.","The journal of physical chemistry. A","2015","119","43","10750","10760","10.1021/acs.jpca.5b09295","","","0.7107","MoKα","","0.0675","0.0496","","","0.1296","0.1407","","","","","","1.039","","","","has coordinates","236412","2020-10-21","18:00:00",""
"1554004","8.054","0.003","5.95","0.002","17.507","0.006","90","","95.31","0.005","90","","835.4","0.5","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H24 N5 O -","- C16 H24 N5 O -","- C32 H48 N10 O2 -","2","1","","Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.","Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.","The journal of physical chemistry. A","2015","119","43","10750","10760","10.1021/acs.jpca.5b09295","","","0.71073","MoKα","","0.0713","0.0498","","","0.1212","0.1358","","","","","","1.046","","","","has coordinates","236414","2020-10-21","18:00:00",""
"1554005","13.7193","0.0003","16.2571","0.0004","11.2574","0.0004","90","","90","","90","","2510.81","0.12","100","2","100","2","","","","","","","","2","P n a 21","P 2c -2n","33","","","","- C37 H24 -","- C37 H24 -","- C148 H96 -","4","1","","Kobin, Björn; Behren, Sandra; Braun-Cula, Beatrice; Hecht, Stefan","Photochemical Degradation of Various Bridge-Substituted Fluorene-Based Materials.","The journal of physical chemistry. A","2016","120","28","5474","5480","10.1021/acs.jpca.6b02127","","","0.71073","MoKα","","0.0411","0.0389","","","0.1109","0.1127","","","","","","0.999","","","","has coordinates","236415","2020-10-21","18:00:00",""
"1554006","12.1659","0.0005","21.9295","0.0012","7.1708","0.0003","90","","90","","90","","1913.11","0.15","100","2","100","2","","","","","","","","2","P n a 21","P 2c -2n","33","","","","- C27 H22 -","- C27 H22 -","- C108 H88 -","4","1","","Kobin, Björn; Behren, Sandra; Braun-Cula, Beatrice; Hecht, Stefan","Photochemical Degradation of Various Bridge-Substituted Fluorene-Based Materials.","The journal of physical chemistry. A","2016","120","28","5474","5480","10.1021/acs.jpca.6b02127","","","0.71073","MoKα","","0.059","0.0442","","","0.0837","0.0873","","","","","","1.08","","","","has coordinates","236416","2020-10-21","18:00:00",""
"1554007","34.7372","0.0018","6.7517","0.0003","7.1631","0.0003","90","","90","","90","","1680","0.13","100","2","100","2","","","","","","","","3","C m c 21","C 2c -2","36","","","","- C25 H16 O -","- C25 H16 O -","- C100 H64 O4 -","4","0.5","","Kobin, Björn; Behren, Sandra; Braun-Cula, Beatrice; Hecht, Stefan","Photochemical Degradation of Various Bridge-Substituted Fluorene-Based Materials.","The journal of physical chemistry. A","2016","120","28","5474","5480","10.1021/acs.jpca.6b02127","","","0.71073","MoKα","","0.0301","0.0299","","","0.0769","0.0771","","","","","","1.088","","","","has coordinates","236418","2020-10-21","18:00:00",""
"1554008","9.6134","0.0004","19.636","0.001","9.8168","0.0004","90","","110.275","0.003","90","","1738.29","0.14","100","2","100","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- C25 H16 F2 -","- C25 H16 F2 -","- C100 H64 F8 -","4","1","","Kobin, Björn; Behren, Sandra; Braun-Cula, Beatrice; Hecht, Stefan","Photochemical Degradation of Various Bridge-Substituted Fluorene-Based Materials.","The journal of physical chemistry. A","2016","120","28","5474","5480","10.1021/acs.jpca.6b02127","","","0.71073","MoKα","","0.0714","0.0383","","","0.0682","0.0731","","","","","","0.992","","","","has coordinates","236419","2020-10-21","18:00:00",""
"1554009","5.8715","0.0001","9.4021","0.0002","13.3312","0.0002","90","","90","","90","","735.94","0.02","20","0.1","20","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C9 H8 O3 -","- C9 H8 O3 -","- C36 H32 O12 -","4","1","","Gianopoulos, Christopher G.; Zarychta, Bartosz; Cenedese, Simone; Zhurov, Vladimir V.; Pinkerton, A. Alan","Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity.","The journal of physical chemistry. A","2016","120","23","4059","4070","10.1021/acs.jpca.6b03787","","","0.71073","MoKα","","0.013","0.012","","","","0.006","0.011","","","","","1.162","","","","has coordinates","236421","2020-10-21","18:00:00",""
"1554010","5.3018","0.0001","6.9265","0.0001","18.6795","0.0005","90","","90","","90","","685.97","0.02","20","0.1","20","0.1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C8 H6 O4 -","- C8 H6 O4 -","- C32 H24 O16 -","4","1","","Gianopoulos, Christopher G.; Zarychta, Bartosz; Cenedese, Simone; Zhurov, Vladimir V.; Pinkerton, A. Alan","Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity.","The journal of physical chemistry. A","2016","120","23","4059","4070","10.1021/acs.jpca.6b03787","","","0.71073","MoKα","","0.011","0.011","","","","0.005","0.012","","","","","1.233","","","","has coordinates","236421","2020-10-21","18:00:00",""
"1554011","6.294","0.0004","20.607","0.0016","11.2176","0.0008","90","","96.233","0.008","90","","1446.33","0.18","291","2","291","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H14 F6 N O P -","- C12 H14 F6 N O P -","- C48 H56 F24 N4 O4 P4 -","4","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.1163","0.0865","","","0.1899","0.2061","","","","","","1.087","","","","has coordinates,has disorder","236425","2020-10-21","18:00:00",""
"1554012","16.082","0.0005","7.689","0.0015","22.68","0.0007","90","","90","","90","","2804.5","0.6","291","2","291","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H16 Br N -","- C16 H16 Br N -","- C128 H128 Br8 N8 -","8","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","1.54184","CuKα","","0.0602","0.0473","","","0.1242","0.1383","","","","","","1.036","","","","has coordinates","236427","2020-10-21","18:00:00",""
"1554013","15.898","0.0013","7.6343","0.0005","22.722","0.0018","90","","90","","90","","2757.8","0.4","290","2","290","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H16 Cl N -","- C16 H16 Cl N -","- C128 H128 Cl8 N8 -","8","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.1302","0.0654","","","0.1576","0.1981","","","","","","1.021","","","","has coordinates","236429","2020-10-21","18:00:00",""
"1554014","7.7226","0.0005","15.495","0.0009","10.3948","0.0006","90","","97.226","0.005","90","","1233.98","0.13","291","2","291","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H11 Br F3 N -","- C12 H11 Br F3 N -","- C48 H44 Br4 F12 N4 -","4","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0562","0.0335","","","0.0607","0.0675","","","","","","1.042","","","","has coordinates,has disorder","236431","2020-10-21","18:00:00",""
"1554015","17.0726","0.0005","21.6048","0.0008","26.727","0.0007","90","","90","","90","","9858.3","0.5","290","2","290","2","","","","","","","","5","F d d d :2","-F 2uv 2vw","70","","","","- C12 H14 I N O -","- C12 H14 I N O -","- C384 H448 I32 N32 O32 -","32","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0533","0.0396","","","0.1253","0.1341","","","","","","1.073","","","","has coordinates","236433","2020-10-21","18:00:00",""
"1554016","16.3828","0.0018","8.1068","0.0007","24.499","0.003","90","","90","","90","","3253.8","0.6","290","2","290","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C18 H20 Br N -","- C18 H20 Br N -","- C144 H160 Br8 N8 -","8","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.1508","0.0557","","","0.1192","0.1547","","","","","","1.012","","","","has coordinates","236435","2020-10-21","18:00:00",""
"1554017","5.3267","0.0007","12.3539","0.0016","17.375","0.003","90","","95.587","0.012","90","","1137.9","0.3","290","2","290","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 Cl N -","- C14 H12 Cl N -","- C56 H48 Cl4 N4 -","4","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0894","0.0562","","","0.1352","0.1565","","","","","","1.046","","","","has coordinates","236437","2020-10-21","18:00:00",""
"1554018","5.5702","0.0003","12.2317","0.0008","17.8865","0.0012","90","","97.608","0.006","90","","1207.93","0.13","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 I N -","- C14 H12 I N -","- C56 H48 I4 N4 -","4","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0565","0.0368","","","0.0772","0.0862","","","","","","1.022","","","","has coordinates","236438","2020-10-21","18:00:00",""
"1554019","6.9573","0.0009","8.2064","0.0011","11.7459","0.001","78.273","0.009","85.744","0.009","74.308","0.011","632.02","0.14","290","2","290","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H12 F6 N P -","- C11 H12 F6 N P -","- C22 H24 F12 N2 P2 -","2","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0678","0.0566","","","0.1597","0.1707","","","","","","1.082","","","","has coordinates","236440","2020-10-21","18:00:00",""
"1554020","7.4785","0.0005","17.1724","0.001","8.742","0.0006","90","","97.94","0.007","90","","1111.92","0.13","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 I N -","- C11 H12 I N -","- C44 H48 I4 N4 -","4","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0405","0.0291","","","0.0656","0.0711","","","","","","1.021","","","","has coordinates","236442","2020-10-21","18:00:00",""
"1554021","7.9102","0.0009","8.4568","0.0009","9.3598","0.0007","94.319","0.007","104.239","0.008","109.133","0.01","564.99","0.11","291","2","291","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H14 Br N O -","- C11 H14 Br N O -","- C22 H28 Br2 N2 O2 -","2","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0611","0.0408","","","0.0848","0.0944","","","","","","1.03","","","","has coordinates","236443","2020-10-21","18:00:00",""
"1554022","9.789","0.0008","12.5062","0.0011","10.3991","0.0009","90","","91.746","0.007","90","","1272.5","0.19","291","2","291","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H16 Br N O2 -","- C12 H16 Br N O2 -","- C48 H64 Br4 N4 O8 -","4","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0782","0.0417","","","0.0898","0.1043","","","","","","1.01","","","","has coordinates","236446","2020-10-21","18:00:00",""
"1554023","16.4326","0.0017","7.7795","0.0005","22.582","0.002","90","","90","","90","","2886.8","0.4","291","2","291","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H16 I N -","- C16 H16 I N -","- C128 H128 I8 N8 -","8","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0695","0.0431","","","0.0946","0.1083","","","","","","1.021","","","","has coordinates","236448","2020-10-21","18:00:00",""
"1554024","5.4234","0.0004","12.2775","0.0009","17.5537","0.0011","90","","96.458","0.005","90","","1161.41","0.14","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 Br N -","- C14 H12 Br N -","- C56 H48 Br4 N4 -","4","1","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0864","0.0459","","","0.0683","0.0801","","","","","","1.057","","","","has coordinates","236449","2020-10-21","18:00:00",""
"1554025","15.8119","0.0012","7.3074","0.0004","11.4308","0.0005","90","","90","","90","","1320.76","0.14","294","2","294","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C12 H11 F3 I N -","- C12 H11 F3 I N -","- C48 H44 F12 I4 N4 -","4","0.5","","Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing","External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.","The journal of physical chemistry. A","2016","120","29","5791","5797","10.1021/acs.jpca.6b03867","","","0.71073","MoKα","","0.0473","0.034","","","0.0801","0.087","","","","","","1.032","","","","has coordinates","236451","2020-10-21","18:00:00",""
"1554026","5.624","0.0003","5.9498","0.0003","7.6329","0.0003","72.216","0.004","70.897","0.004","88.601","0.004","229","0.02","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C H3 N3 O2 S -","- C H3 N3 O2 S -","- C2 H6 N6 O4 S2 -","2","1","","Deng, Guohai; Li, Dingqing; Wu, Zhuang; Li, Hongmin; Bernhardt, Eduard; Zeng, Xiaoqing","Methanesulfonyl Azide: Molecular Structure and Photolysis in Solid Noble Gas Matrices.","The journal of physical chemistry. A","2016","120","28","5590","5597","10.1021/acs.jpca.6b05533","","","0.71073","MoKα","","0.0283","0.0256","","","0.0674","0.0697","","","","","","1.052","","","","has coordinates","236453","2020-10-21","18:00:00",""
"1554027","26.5617","0.0007","5.7076","0.0001","20.2096","0.0006","90","","109.72","0.003","90","","2884.16","0.14","104","8","104","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","triphenyl bismuth","","","- C18 H15 Bi -","- C18 H15 Bi -","- C144 H120 Bi8 -","8","1","","Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon","Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.","The journal of physical chemistry. A","2016","120","33","6650","6669","10.1021/acs.jpca.6b05769","","x-ray","0.71073","MoKα","","0.0383","0.0295","","","0.0598","0.063","","","","","","1.066","","","","has coordinates","236455","2020-10-21","18:00:00",""
"1554028","25.335","0.005","25.335","0.005","9.7336","0.0014","90","","90","","120","","5410.6","1.7","100","1.2","100","2","","","","","","","","2","P -3 c 1","-P 3 2""c","165","","","","- C50 H38 -","- C50 H38 -","- C300 H228 -","6","0.5","","Hathwar, Venkatesha R.; Thomsen, Maja K.; Mamakhel, Mohammad Aref H.; Filsø, Mette Ø; Overgaard, Jacob; Iversen, Bo B.","Electron Density Analysis of the ""O-O"" Charge-Shift Bonding in Rubrene Endoperoxide.","The journal of physical chemistry. A","2016","120","38","7510","7518","10.1021/acs.jpca.6b06588","","x-ray","0.71073","MoKα","","0.0761","0.059","","","0.1326","0.1454","","","","","","1.05","","","","has coordinates","236457","2020-10-21","18:00:00",""
"1554029","10.9977","0.0008","12.7275","0.001","25.4982","0.0019","76.418","0.003","88.985","0.003","66.708","0.002","3175.2","0.4","100","2","100","2","","","","","","","","2","P -1","-P 1","2","","","","- C46 H35 -","- C46 H35 -","- C184 H140 -","4","2","","Hathwar, Venkatesha R.; Thomsen, Maja K.; Mamakhel, Mohammad Aref H.; Filsø, Mette Ø; Overgaard, Jacob; Iversen, Bo B.","Electron Density Analysis of the ""O-O"" Charge-Shift Bonding in Rubrene Endoperoxide.","The journal of physical chemistry. A","2016","120","38","7510","7518","10.1021/acs.jpca.6b06588","","","0.56086","","","0.0742","0.0551","","","0.1306","0.1423","","","","","","1.045","","","","has coordinates","236459","2020-10-21","18:00:00",""
"1554030","11.1827","0.0001","21.6777","0.0003","13.4109","0.0001","90","","102.344","0.001","90","","3175.85","0.06","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Rubrene peroxide p-xylene monosolvate","","","- C46 H33 O2 -","- C46 H33 O2 -","- C184 H132 O8 -","4","1","","Hathwar, Venkatesha R.; Thomsen, Maja K.; Mamakhel, Mohammad Aref H.; Filsø, Mette Ø; Overgaard, Jacob; Iversen, Bo B.","Electron Density Analysis of the ""O-O"" Charge-Shift Bonding in Rubrene Endoperoxide.","The journal of physical chemistry. A","2016","120","38","7510","7518","10.1021/acs.jpca.6b06588","","","0.7107","MoKα","","0.0346","0.0301","","","","0.0602","","","","","","1.41","","","","has coordinates","236461","2020-10-21","18:00:00",""
"1556096","10.1695","0.0005","17.5711","0.0006","12.1157","0.0007","90","","90","","90","","2164.95","0.18","298","2","298","2","","","","","","","see text","4","P 2 21 21","P 2bc 2","18","","","","- C17 H32 N2 O5 -","- C17 H32 N2 O5 -","- C68 H128 N8 O20 -","4","1","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.","Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.","The journal of physical chemistry. A","2014","118","40","9568","9574","10.1021/jp506874q","","x-ray","0.71073","MoKα","","0.0699","0.0525","","","0.1225","0.1314","","","","","","1.052","","","","has coordinates","243456","2020-10-21","18:00:00",""
"1556097","9.8681","0.0014","17.5","0.002","12.2922","0.0012","90","","102.706","0.011","90","","2070.8","0.4","100","2","100","2","","","","","","","see text","4","P 1 21 1","P 2yb","4","","","","- C17 H32 N2 O5 -","- C17 H32 N2 O5 -","- C68 H128 N8 O20 -","4","2","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.","Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.","The journal of physical chemistry. A","2014","118","40","9568","9574","10.1021/jp506874q","","x-ray","0.71073","MoKα","","0.046","0.0386","","","0.0872","0.0892","","","","","","1.032","","","","has coordinates","243457","2020-10-21","18:00:00",""
"1556919","24.5798","0.0009","24.5798","0.0009","11.7412","0.0005","90","","90","","120","","6143.3","0.4","208","","208","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C13 H11 N3 O2 -","- C13 H11 N3 O2 -","- C234 H198 N54 O36 -","18","1","","Desta, Israel Tilahun; Chizhik, Stanislav A.; Sidelnikov, Anatoli A.; Karothu, Durga Prasad; Boldyreva, Elena V.; Naumov, Pance","Mechanically Responsive Crystals: Analysis of Macroscopic Strain Reveals ""Hidden"" Processes.","The journal of physical chemistry. A","2019","","","","","10.1021/acs.jpca.9b10365","","","1.54178","CuKα","","0.0528","0.0518","","","0.1629","0.1639","","","","","","1.146","","","","has coordinates","246500","2020-10-21","18:00:00",""
"1557278","12.3206","0.0004","27.4776","0.0009","17.5732","0.0006","90","","104.527","0.0014","90","","5759","0.3","240","2","240","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C55 H68 D3 Eu N2 O6 -","- C55 H68 D3 Eu N2 O6 -","- C220 H272 D12 Eu4 N8 O24 -","4","1","","Fishman, Natalya N.; Lukzen, Nikita N.; Ivanov, Konstantin L.; Edeleva, Mariya V.; Fokin, Sergey V.; Romanenko, Galina V.; Ovcharenko, Victor I.","Multifrequency NMR as an Efficient Tool to Investigate Heterospin Complexes in Solutions.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.9b11104","","","1.54178","CuKα","","0.0557","0.0495","","","0.1331","0.139","","","","","","1.057","","","","has coordinates","248011","2020-10-21","18:00:00",""
"1557560","6.5584","0.0003","27.8708","0.0012","7.1955","0.0003","90","","110.371","0.001","90","","1232.99","0.09","298","2","298","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C8 H32 Cd0.96 Cu0.04 N6 O18 S2 -","- C8 H32 Cd0.962 Cu0.038 N6 O18 S2 -","- C16 H64 Cd1.924 Cu0.076 N12 O36 S4 -","2","0.5","","Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline","Electron Paramagnetic Resonance Characteristics and Crystal Structure of a Tutton Salt Analog: Copper Doped Cadmium Creatininium Sulfate.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.0c00004","","","0.7288","synchrotron","","0.0267","0.0218","","","0.0563","0.0582","","","","","","1.059","","","","has coordinates","249213","2020-10-21","18:00:00",""
"1557561","6.5282","0.0002","27.7012","0.0009","7.1557","0.0002","90","","110.584","0.001","90","","1211.42","0.06","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C8 H32 Cd0.96 Cu0.04 N6 O18 S2 -","- C8 H32 Cd0.965 Cu0.035 N6 O18 S2 -","- C16 H64 Cd1.93 Cu0.07 N12 O36 S4 -","2","0.5","","Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline","Electron Paramagnetic Resonance Characteristics and Crystal Structure of a Tutton Salt Analog: Copper Doped Cadmium Creatininium Sulfate.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.0c00004","","","0.7288","synchrotron","","0.0243","0.0237","","","0.0576","0.0582","","","","","","1.154","","","","has coordinates","249214","2020-10-21","18:00:00",""
"1557662","11.5309","0.0004","7.674","0.0003","21.8978","0.0014","90","","90","","90","","1937.7","0.16","100.2","1","100.2","1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C9 H12 B N O3 -","- C9 H12 B N O3 -","- C72 H96 B8 N8 O24 -","8","1","","Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun","The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.9b11943","","x-ray","1.54184","CuKα","","0.0883","0.076","","","0.2048","0.2302","","","","","","1.0643","","","","has coordinates","249761","2020-10-21","18:00:00",""
"1557663","4.98445","0.00016","24.1243","0.0007","7.0635","0.0002","90","","98.767","0.003","90","","839.44","0.04","100","0.3","100","0.3","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H10 B N O3 -","- C8 H10 B N O3 -","- C32 H40 B4 N4 O12 -","4","1","","Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun","The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.9b11943","","x-ray","1.54184","CuKα","","0.0407","0.036","","","0.0917","0.0948","","","","","","1.0645","","","","has coordinates","249762","2020-10-21","18:00:00",""
"1557664","7.1663","0.0005","9.8589","0.0005","9.865","0.0006","90","","100.286","0.007","90","","685.78","0.07","100","0.1","100","0.1","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C7 H7 B O3 -","- C7 H7 B O3 -","- C28 H28 B4 O12 -","4","1","","Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun","The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.9b11943","","x-ray","1.54184","CuKα","","0.0605","0.0563","","","0.1491","0.1554","","","","","","1.043","","","","has coordinates","249763","2020-10-21","18:00:00",""
"1557748","9.2313","0.0001","9.3742","0.0001","11.8955","0.0001","84.254","0.001","67.426","0.001","81.238","0.001","938.451","0.018","90","0.4","90","0.4","","","","","","","","4","P -1","-P 1","2","","5,6,10b-triazaacephenanthrylene","","- C26 H15 N5 O -","- C26 H15 N5 O -","- C52 H30 N10 O2 -","2","1","","Gryl, Marlena; Ostrowska, Katarzyna; Barquera-Lozada, Jose Enrique; Stadnicka, Katarzyna M.","Unveiling the Impact of Aggregation on Optical Anisotropy of Triazaacephenanthrylene Single Crystals. A Combined Quantum Crystallography and Conceptual Density Functional Theory Approach.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.9b10651","","x-ray","0.71073","MoKα","","0.071","0.033","","","","0.026","0.035","","","","","1.051","","","","has coordinates","250465","2020-10-21","18:00:00",""
"1558471","9.6121","0.0006","14.2479","0.0007","14.6368","0.001","107.63","0.003","101.505","0.003","97.424","0.002","1833","0.2","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C45 H31 Cl3 N4 -","- C45 H31 Cl3 N4 -","- C90 H62 Cl6 N8 -","2","1","","Ishizuka, Tomoya; Sakashita, Ryuichi; Iwanaga, Osamu; Morimoto, Tatsuki; Mori, Shigeki; Ishida, Masatoshi; Toganoh, Motoki; Takegoshi, Kiyonori; Osuka, Atsuhiro; Furuta, Hiroyuki","NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.0c04779","","","0.71069","MoKα","","0.0879","0.0741","","","0.2087","0.2216","","","","","","1.042","","","","has coordinates","253674","2020-10-21","18:00:00",""
"1558472","12.6211","0.0012","13.1779","0.0016","13.5455","0.0018","98.691","0.005","116.169","0.005","92.716","0.003","1982.2","0.4","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C50 H44 N6 O2 -","- C50 H44 N6 O2 -","- C100 H88 N12 O4 -","2","1","","Ishizuka, Tomoya; Sakashita, Ryuichi; Iwanaga, Osamu; Morimoto, Tatsuki; Mori, Shigeki; Ishida, Masatoshi; Toganoh, Motoki; Takegoshi, Kiyonori; Osuka, Atsuhiro; Furuta, Hiroyuki","NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.0c04779","","","0.71069","MoKα","","0.1447","0.0698","","","0.1612","0.1923","","","","","","0.939","","","","has coordinates,has disorder","253675","2020-10-21","18:00:00",""
"1558473","14.3901","0.0005","8.4196","0.0003","15.7484","0.0006","90","","95.333","0.003","90","","1899.8","0.12","123","2","123","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C48 H38 N4 -","- C48 H37.48 N4 -","- C96 H74.96 N8 -","2","0.5","","Ishizuka, Tomoya; Sakashita, Ryuichi; Iwanaga, Osamu; Morimoto, Tatsuki; Mori, Shigeki; Ishida, Masatoshi; Toganoh, Motoki; Takegoshi, Kiyonori; Osuka, Atsuhiro; Furuta, Hiroyuki","NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.0c04779","","","0.71069","MoKα","","0.0989","0.0624","","","0.1622","0.1834","","","","","","0.957","","","","has coordinates,has disorder","253676","2020-10-21","18:00:00",""
"1558474","8.7618","0.0008","13.5724","0.0011","14.6798","0.001","74.067","0.003","85.926","0.002","73.962","0.002","1613.3","0.2","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H32 N4 O -","- C44 H32 N4 O -","- C88 H64 N8 O2 -","2","1","","Ishizuka, Tomoya; Sakashita, Ryuichi; Iwanaga, Osamu; Morimoto, Tatsuki; Mori, Shigeki; Ishida, Masatoshi; Toganoh, Motoki; Takegoshi, Kiyonori; Osuka, Atsuhiro; Furuta, Hiroyuki","NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.0c04779","","","0.71069","MoKα","","0.1619","0.079","","","0.1505","0.1784","","","","","","1.006","","","","has coordinates,has disorder","253677","2020-10-21","18:00:00",""
"1558539","16.136","0.0011","19.7871","0.0013","23.2458","0.0014","76.706","0.003","73.016","0.003","80.103","0.003","6864.3","0.8","213","2","213","2","","","","","","","","5","P -1","-P 1","2","","","","- C136 H112 Au8 Fe4 P8 -","- C136 H112 Au8 Fe4 P8 -","- C272 H224 Au16 Fe8 P16 -","2","1","","Li, Shuo Hao; Liu, Xu; Hu, Weigang; Chen, Mingyang; Zhu, Yan","An Au<sub>8</sub> Cluster Fortified by Four Ferrocenes.","The journal of physical chemistry. A","2020","124","29","6061","6067","10.1021/acs.jpca.0c03366","","","1.34139","GaKα","","0.0882","0.0675","","","0.1844","0.2014","","","","","","1.076","","","","has coordinates","254781","2020-10-21","18:00:00",""
"1558965","11.484","0.003","9.814","0.003","12.602","0.003","90","","96.815","0.004","90","","1410.3","0.7","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C16 H18 O4 -","- C16 H18 O4 -","- C64 H72 O16 -","4","1","","Sarkar, Sujan K.; Ranaweera, R. A. A. Upul; Merugu, Rajkumar; Abdelaziz, Nayera M.; Robinson, Jendai E.; Day, Heidi A.; Krause, Jeanette A.; Gudmundsdottir, Anna D.","Comparison of the Photochemistry of Acyclic and Cyclic 4-(4-Methoxy-Phenyl)-4-Oxo-but-2-Enoate Ester Derivatives.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.0c04319","","","0.7749","synchrotron","","0.0513","0.0455","","","0.127","0.1325","","","","","","1.051","","","","has coordinates","255855","2020-10-21","18:00:00",""
"1559334","19.8956","0.0001","18.1458","0.0002","19.4211","0.0001","90","","91.388","0.001","90","","7009.38","0.09","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C78 H63 B F24 N2 -","- C78 H63 B F24 N2 -","- C312 H252 B4 F96 N8 -","4","0.5","","Bot, Marek; Gorbachev, Vladimir M.; Tsybizova, Alexandra; Chen, Peter","Bond Dissociation Energies in the Gas Phase for Large Molecular Ions by Threshold Collision-Induced Dissociation Experiments: a Benchmarking Study.","The journal of physical chemistry. A","2020","","","","","10.1021/acs.jpca.0c05712","","x-ray","1.54184","CuKα","","0.0397","0.0366","","","0.0987","0.101","","","","","","1.061","","","","has coordinates,has disorder","258318","2020-10-21","18:00:00",""
"1559497","13.5433","0.0006","14.4891","0.0007","20.497","0.0009","90","","105.986","0.002","90","","3866.6","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C47 H44 B F2 N3 -","- C47 H44 B F2 N3 -","- C188 H176 B4 F8 N12 -","4","1","","Gangada, Suneel; Ramnagar, Ramya Athira; Sangolkar, Akanksha Ashok; Pawar, Ravinder; Nanubolu, Jagadeesh Babu; Roy, Partha; Giribabu, Lingamallu; Chitta, Raghu","Excitation-Wavelength-Dependent Light-Induced Electron Transfer and Twisted Intramolecular Charge Transfer in <i>N</i>,<i>N</i>-Bis(4'-<i>tert</i>-butylbiphenyl-4-yl)aniline Functionalized Borondipyrromethenes.","The journal of physical chemistry. A","2020","124","47","9738","9750","10.1021/acs.jpca.0c04789","","","0.71073","MoKα","","0.1014","0.062","","","0.1716","0.1945","","","","","","1.196","","","","has coordinates,has disorder","259529","2020-12-04","02:29:35",""
"1559699","19.9382","0.0003","18.4554","0.0003","44.8986","0.0009","90","","92.964","0.002","90","","16499.1","0.5","225","2","225","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C243 H236 Ga32 N32 Na4 Nd4 O139 -","- C243 H236 Ga32 N32 Na4 Nd4 O139 -","- C486 H472 Ga64 N64 Na8 Nd8 O278 -","2","0.5","","Salerno, Elvin V.; Eliseeva, Svetlana V.; Schneider, Bernadette L.; Kampf, Jeff W.; Petoud, Stéphane; Pecoraro, Vincent L.","Visible, Near-Infrared, and Dual-Range Luminescence Spanning the 4f Series Sensitized by a Gallium(III)/Lanthanide(III) Metallacrown Structure.","The journal of physical chemistry. A","2020","124","50","10550","10564","10.1021/acs.jpca.0c08819","","","1.54178","CuKα","","0.1176","0.1084","","","0.3255","0.3343","","","","","","1.16","","","","has coordinates,has disorder","260434","2021-01-04","03:21:32",""
"1560748","6.966","0.0012","20.504","0.004","11.68","0.002","90","","98.372","0.007","90","","1650.5","0.5","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H20 Cl2 N4 O2 S -","- C12 H20 Cl2 N4 O2 S -","- C48 H80 Cl8 N16 O8 S4 -","4","1","","Takahashi, Masae; Kowada, Mitsuru; Matsui, Hiroshi; Kwon, Eunsang; Ikemoto, Yuka","Temperature-Dependent Low-Frequency Vibrations of Thiamine Crystal Containing Hydrated Ions.","The journal of physical chemistry. A","2021","125","9","1837","1844","10.1021/acs.jpca.0c09756","","","0.71075","MoKα","","0.0409","0.0355","","","0.0985","0.1024","","","","","","1.051","","","","has coordinates","263598","2021-04-04","10:02:32",""
"1560808","4.5196","0.0002","37.0928","0.0018","7.9294","0.0004","90","","96.848","0.002","90","","1319.84","0.11","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C32 H28 N4 O4 -","- C32 H28 N4 O4 -","- C64 H56 N8 O8 -","2","0.5","","Goodlett, Dustin W.; Sindt, Ammon J.; Hossain, Muhammad Saddam; Merugu, Rajkumar; Smith, Mark D.; Garashchuk, Sophya; Gudmundsdottir, Anna D.; Shimizu, Linda S.","From Incident Light to Persistent and Regenerable Radicals of Urea-Assembled Benzophenone Frameworks: A Structural Investigation.","The journal of physical chemistry. A","2021","125","6","1336","1344","10.1021/acs.jpca.0c08953","","x-ray","0.71073","MoKα","","0.0829","0.056","","","0.0983","0.1075","","","","","","1.135","","","","has coordinates","262431","2021-03-04","01:28:19",""
"1564315","10.2828","0.0016","9.526","0.0015","7.9993","0.0013","90","","90","","90","","783.6","0.2","123","2","123","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C7 H7 N3 O3 -","- C7 H7 N3 O3 -","- C28 H28 N12 O12 -","4","1","","Machida, Shiori; Kida, Motoki; Muramatsu, Satoru; Hirao, Takehiro; Haino, Takeharu; Inokuchi, Yoshiya","Gas-Phase UV Spectroscopy of Chemical Intermediates Produced in Solution: Oxidation Reactions of Phenylhydrazines by DDQ.","The journal of physical chemistry. A","2021","125","31","6697","6702","10.1021/acs.jpca.1c04669","","","0.71073","MoKa","","0.0421","0.0363","","","0.0768","0.08","","","","","","0.994","","","","has coordinates","268480","2021-09-04","03:00:31",""
"1564536","7.29534","0.00006","25.43886","0.00017","9.04309","0.00006","90","","91.8695","0.0006","90","","1677.37","0.02","300","0.1","300","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H24 Cl2 Rh2 -","- C16 H24 Cl2 Rh2 -","- C64 H96 Cl8 Rh8 -","4","1","","Fernando, Nathalie K.; Cairns, Andrew B.; Murray, Claire A.; Thompson, Amber L.; Dickerson, Joshua L.; Garman, Elspeth F.; Ahmed, Nayera; Ratcliff, Laura E.; Regoutz, Anna","Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]<sub>2</sub> Catalysts.","The journal of physical chemistry. A","2021","125","34","7473","7488","10.1021/acs.jpca.1c05759","","x-ray","0.6889","synchrotron","","0.0486","0.0457","","","0.1435","0.1487","","","","","","1.1737","","","","has coordinates","268459","2021-09-04","01:10:10",""
"1564537","15.18382","0.00011","13.64566","0.00009","16.30646","0.0001","90","","90","","90","","3378.59","0.04","300","0.1","300","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H24 Cl2 Ir2 -","- C16 H24 Cl2 Ir2 -","- C128 H192 Cl16 Ir16 -","8","1","","Fernando, Nathalie K.; Cairns, Andrew B.; Murray, Claire A.; Thompson, Amber L.; Dickerson, Joshua L.; Garman, Elspeth F.; Ahmed, Nayera; Ratcliff, Laura E.; Regoutz, Anna","Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]<sub>2</sub> Catalysts.","The journal of physical chemistry. A","2021","125","34","7473","7488","10.1021/acs.jpca.1c05759","","x-ray","0.6889","synchrotron","","0.0235","0.0211","","","0.0661","0.0682","","","","","","0.9526","","","","has coordinates","268460","2021-09-04","01:10:41",""
"1564806","10.5497","0.0014","17.112","0.002","12.0241","0.0016","90","","100.401","0.006","90","","2135","0.5","299","2","299","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C40 H32 Dy2 N6 O18 -","- C40 H32 Dy2 N6 O18 -","- C80 H64 Dy4 N12 O36 -","2","0.5","","Dolai, Malay; Moreno-Pineda, Eufemio; Wernsdorfer, Wolfgang; Ali, Mahammad; Ghosh, Ashutosh","Exchange-Bias Quantum Tunneling of the Magnetization in a Dysprosium Dimer.","The journal of physical chemistry. A","2021","125","37","8230","8237","10.1021/acs.jpca.1c05991","","","0.71073","MoKα","","0.0794","0.0613","","","0.1511","0.1667","","","","","","1.098","","","","has coordinates","269525","2021-10-04","00:48:16",""