# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T21:08:12+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 volume = 115 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",""
"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",""