# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T08:33:39+01:00
# 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 'Physical chemistry chemical physics : PCCP') AND volume = 17 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
"7218677","3.937","0.003","14.488","0.009","5.638","0.004","90","","90","","90","","321.6","0.4","473","2","473","2","","","","","","","","3","C m c 21","C 2c -2","36","","","","- F4 Mg Sr -","- F4 Mg Sr -","- F16 Mg4 Sr4 -","4","0.5","","Yelisseyev, Alexander P.; Jiang, Xingxing; Isaenko, Ludmila I.; Kang, Lei; Bai, Lei; Lin, Zheshuai; Goloshumova, Alina A.; Lobanov, Sergei I.; Naumov, Dmitry Y.","Structures and optical properties of two phases of SrMgF4.","Physical chemistry chemical physics : PCCP","2015","17","1","500","508","10.1039/c4cp04689g","","x-ray","0.71073","MoKα","","0.0522","0.052","","","0.128","0.1283","","","","","","1.104","","","","has coordinates","180517","2020-10-21","18:00:00",""
"7218678","7.4736","0.0005","16.8835","0.0012","7.801","0.0005","90","","105.03","0.002","90","","950.66","0.11","150","2","150","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- F4 Mg Sr -","- F4 Mg Sr -","- F48 Mg12 Sr12 -","12","6","","Yelisseyev, Alexander P.; Jiang, Xingxing; Isaenko, Ludmila I.; Kang, Lei; Bai, Lei; Lin, Zheshuai; Goloshumova, Alina A.; Lobanov, Sergei I.; Naumov, Dmitry Y.","Structures and optical properties of two phases of SrMgF4.","Physical chemistry chemical physics : PCCP","2015","17","1","500","508","10.1039/c4cp04689g","","x-ray","0.71073","MoKα","","0.0321","0.0235","","","0.056","0.0604","","","","","","0.87","","","","has coordinates","180517","2020-10-21","18:00:00",""
"7218748","8.8404","0.0002","8.9886","0.0003","13.346","0.0004","90","","94.802","0.002","90","","1056.79","0.05","120","","120","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C26 H30 N2 O2 -","- C26 H30 N2 O2 -","- C52 H60 N4 O4 -","2","0.5","","Ravat, Prince; Baumgarten, Martin","""Tschitschibabin type biradicals"": benzenoid or quinoid?","Physical chemistry chemical physics : PCCP","2015","17","2","983","991","10.1039/c4cp03522d","","","0.71073","MoKα","","0.0659","0.0505","","0.0643","0.0579","0.0574","","","","","","1.0718","","","","has coordinates","180518","2020-10-21","18:00:00",""
"7218749","18.1306","0.0008","11.2298","0.0003","17.6135","0.0008","90","","113.427","0.0018","90","","3290.6","0.2","120","","120","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C40 H42 N2 O6 -","- C40 H42 N2 O6 -","- C160 H168 N8 O24 -","4","0.5","","Ravat, Prince; Baumgarten, Martin","""Tschitschibabin type biradicals"": benzenoid or quinoid?","Physical chemistry chemical physics : PCCP","2015","17","2","983","991","10.1039/c4cp03522d","","","0.71073","MoKα","","0.1027","0.0664","","0.1024","0.0947","0.0934","","","","","","0.9132","","","","has coordinates","180518","2020-10-21","18:00:00",""
"7218750","8.6143","0.0005","9.1073","0.0007","11.3382","0.0009","90","","101.959","0.004","90","","870.21","0.11","120","","120","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C10 H13 N O -","- C10 H13 N O -","- C40 H52 N4 O4 -","4","1","","Ravat, Prince; Baumgarten, Martin","""Tschitschibabin type biradicals"": benzenoid or quinoid?","Physical chemistry chemical physics : PCCP","2015","17","2","983","991","10.1039/c4cp03522d","","","0.71073","MoKα","","0.068","0.0577","","0.4001","0.0582","0.0582","","","","","","0.8373","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7218871","8.479","0.0003","12.9948","0.0008","16.2781","0.0011","68.455","0.006","84.347","0.004","73.048","0.004","1595.69","0.17","173","0.4","173","0.4","","","","","","","","3","P -1","-P 1","2","","(E)-2'-(2-(4'-(diphenylamino)-[1,1'-biphenyl]-2-yl)-2-phenylvinyl)-[1,1'-biphenyl]-4-carbonitrile","","- C45 H32 N2 -","- C45 H32 N2 -","- C90 H64 N4 -","2","1","","Li, Jie; Jiang, Yibin; Cheng, Juan; Zhang, Yilin; Su, Huimin; Lam, Jacky W. Y.; Sung, Herman H. Y.; Wong, Kam Sing; Kwok, Hoi Sing; Tang, Ben Zhong","Tuning the singlet-triplet energy gap of AIE luminogens: crystallization-induced room temperature phosphorescence and delay fluorescence, tunable temperature response, highly efficient non-doped organic light-emitting diodes.","Physical chemistry chemical physics : PCCP","2015","17","2","1134","1141","10.1039/c4cp04052j","","x-ray","1.5418","CuKα","","0.0469","0.0411","","","0.1068","0.1117","","","","","","1.005","","","","has coordinates","180519","2020-10-21","18:00:00",""
"7218975","4.8198","0.0001","21.7824","0.0003","9.3616","0.0002","90","","104.264","0.002","90","","952.54","0.03","100","2","100","2","","","","","","","","5","C 1 c 1","C -2yc","9","2-amino-5-nitropyridine:chloroacetic acid","2-amino-5-nitropyridine:chloroacetic acid","","- C7 H8 Cl N3 O4 -","- C7 H8 Cl N3 O4 -","- C28 H32 Cl4 N12 O16 -","4","1","","Sarkar, Sounak; Pavan, Mysore S.; Guru Row, T. N.","Experimental validation of 'pnicogen bonding' in nitrogen by charge density analysis.","Physical chemistry chemical physics : PCCP","2015","17","4","2330","2334","10.1039/c4cp04690k","","","0.71073","MoKα","","0.035","0.025","","","","0.045","","","","","","0.928","","","","has coordinates","180520","2020-10-21","18:00:00",""
"7218994","6.66207","0.00009","17.0552","0.0002","15.01109","0.00019","90","","102.416","0.0013","90","","1665.71","0.04","173","","173","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C11 H26 Cl2 N4 Ni O3 -","- C11 H26 Cl2 N4 Ni O3 -","- C44 H104 Cl8 N16 Ni4 O12 -","4","1","","Neri, Gaia; Walsh, James J.; Wilson, Calum; Reynal, Anna; Lim, Jason Y. C.; Li, Xiaoe; White, Andrew J. P.; Long, Nicholas J.; Durrant, James R.; Cowan, Alexander J.","A functionalised nickel cyclam catalyst for CO2 reduction: electrocatalysis, semiconductor surface immobilisation and light-driven electron transfer.","Physical chemistry chemical physics : PCCP","2015","17","3","1562","1566","10.1039/c4cp04871g","","","1.54184","CuKα","","0.0404","0.0365","","","0.1001","0.1031","","","","","","1.062","","","","has coordinates","180520","2020-10-21","18:00:00",""
"7219026","16.209","0.003","15.443","0.003","16.537","0.003","90","","90","","90","","4139.5","1.3","173","","173","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C13 H26 F3 K O9 S -","- C13 H26 F3 K O9 S -","- C104 H208 F24 K8 O72 S8 -","8","1","","Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.","Physical chemistry chemical physics : PCCP","2015","17","4","2838","2849","10.1039/c4cp05017g","","","0.71075","MoKα","","","0.0534","","","","0.1354","","","","","","1.149","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219027","8.6188","0.0006","16.5613","0.001","14.2025","0.0011","90","","95.439","0.004","90","","2018.1","0.2","173","","173","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C13 H24 F3 K O9 S -","- C13 H24 F3 K O9 S -","- C52 H96 F12 K4 O36 S4 -","4","1","","Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.","Physical chemistry chemical physics : PCCP","2015","17","4","2838","2849","10.1039/c4cp05017g","","","0.71075","MoKα","","","0.0798","","","","0.2249","","","","","","1.073","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219028","7.84","0.003","10.813","0.005","11.426","0.005","90","","90","","90","","968.6","0.7","173","","173","","","","","","","","","6","P n n 2","P 2 -2n","34","","","","- C12 H24 F6 K O6 P -","- C12 H24 F6 K O6 P -","- C24 H48 F12 K2 O12 P2 -","2","0.5","","Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.","Physical chemistry chemical physics : PCCP","2015","17","4","2838","2849","10.1039/c4cp05017g","","","0.71075","MoKα","","","0.054","","","","0.1643","","","","","","1.06","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219029","8.182","0.003","14.222","0.004","7.709","0.003","90","","98.717","0.005","90","","886.7","0.5","173","","173","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H24 K N O6 S -","- C13 H24 K N O6 S -","- C26 H48 K2 N2 O12 S2 -","2","0.5","","Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.","Physical chemistry chemical physics : PCCP","2015","17","4","2838","2849","10.1039/c4cp05017g","","","0.71075","MoKα","","","0.0473","","","","0.1252","","","","","","1.125","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219056","9.85327","0.00019","11.5888","0.0003","34.7326","0.0007","90","","95.691","0.002","90","","3946.48","0.15","120","2","120","2","","","","","","","Synthetic","3","P 1 21/n 1","-P 2yn","14","","N1,N1'-(buta-1,3-diyne-1,4-diylbis(4,1-phenylene))bis (N1-(4-(dimethylamino)phenyl)-N4,N4-dimethylbenzene-1,4-diamine)","","- C48 H48 N6 -","- C48 H48 N6 -","- C192 H192 N24 -","4","1","","Abate, Antonio; Planells, Miquel; Hollman, Derek J.; Barthi, Vishal; Chand, Suresh; Snaith, Henry J.; Robertson, Neil","Hole-transport materials with greatly-differing redox potentials give efficient TiO2-[CH3NH3][PbX3] perovskite solar cells.","Physical chemistry chemical physics : PCCP","2015","17","4","2335","2338","10.1039/c4cp04685d","","x-ray","1.54184","CuKα","","0.0976","0.0621","","","0.1514","0.1717","","","","","","1.038","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219096","6.8141","0.0005","7.9189","0.0008","8.5887","0.0006","90","","90","","90","","463.45","0.07","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0406","0.033","","","0.0751","0.0777","","","","","","1.049","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219097","6.797","0.0005","7.9162","0.0008","8.5951","0.0006","90","","90","","90","","462.47","0.07","275","2","275","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0414","0.0341","","","0.0747","0.0769","","","","","","1.085","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219098","6.7737","0.0005","7.917","0.0008","8.5989","0.0005","90","","90","","90","","461.14","0.06","250","2","250","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0389","0.0314","","","0.0701","0.0725","","","","","","1.096","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219099","6.7518","0.0004","7.9135","0.0007","8.6022","0.0005","90","","90","","90","","459.62","0.06","225","2","225","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.035","0.029","","","0.0636","0.0649","","","","","","1.066","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219100","6.7285","0.0004","7.9107","0.0007","8.6056","0.0005","90","","90","","90","","458.05","0.06","200","2","200","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0342","0.0291","","","0.0672","0.0687","","","","","","1.036","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219101","6.7099","0.0004","7.909","0.0007","8.6098","0.0005","90","","90","","90","","456.91","0.06","175","2","175","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0308","0.0265","","","0.0617","0.0628","","","","","","1.074","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219102","6.6925","0.0004","7.9071","0.0007","8.6136","0.0005","90","","90","","90","","455.82","0.06","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0293","0.0254","","","0.0633","0.0646","","","","","","1.038","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219103","6.6768","0.0004","7.9039","0.0007","8.6154","0.0005","90","","90","","90","","454.66","0.06","125","2","125","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0291","0.026","","","0.0605","0.0612","","","","","","1.076","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219104","6.6605","0.0004","7.9","0.0007","8.617","0.0005","90","","90","","90","","453.41","0.06","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0284","0.0252","","","0.0591","0.0601","","","","","","1.093","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219105","14.5652","0.0016","6.8755","0.0006","6.1405","0.0005","90","","90","","90","","614.93","0.1","295","2","295","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.056","0.0402","","","0.0969","0.1036","","","","","","1.051","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219106","14.5609","0.0016","6.8598","0.0006","6.129","0.0005","90","","90","","90","","612.19","0.1","275","2","275","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0575","0.0416","","","0.0966","0.1031","","","","","","1.055","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219107","14.5561","0.0015","6.8446","0.0005","6.1179","0.0005","90","","90","","90","","609.53","0.09","250","2","250","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0563","0.0404","","","0.0956","0.1024","","","","","","1.076","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219108","14.5514","0.0015","6.8288","0.0005","6.1066","0.0005","90","","90","","90","","606.8","0.09","225","2","225","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0537","0.041","","","0.0951","0.0997","","","","","","1.077","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219109","14.5449","0.0014","6.8144","0.0005","6.0963","0.0004","90","","90","","90","","604.23","0.08","200","2","200","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0484","0.0375","","","0.0886","0.0929","","","","","","1.083","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219110","14.5416","0.0013","6.8003","0.0004","6.0871","0.0004","90","","90","","90","","601.94","0.08","175","2","175","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0453","0.0365","","","0.0882","0.0916","","","","","","1.101","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219111","14.5379","0.0013","6.7879","0.0004","6.0772","0.0004","90","","90","","90","","599.71","0.08","150","2","150","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0451","0.0369","","","0.0893","0.0924","","","","","","1.083","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219112","14.534","0.0013","6.777","0.0004","6.0668","0.0004","90","","90","","90","","597.56","0.08","125","2","125","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.045","0.0359","","","0.0876","0.0912","","","","","","1.079","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219113","14.5314","0.0013","6.7663","0.0004","6.0577","0.0004","90","","90","","90","","595.62","0.08","100","2","100","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0433","0.0347","","","0.0839","0.0871","","","","","","1.102","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219138","5.151716","0.000065","5.151716","0.000065","11.26442","0.00016","90","","90","","90","","298.96","0.007","300","","300","","","","","","","","","6","I -4","I -4","82","","","","- Ag Er0.02 Li Mo4 O16 Yb1.98 -","- Ag Er0.02 Li Mo4 O16 Yb1.98 -","- Ag Er0.02 Li Mo4 O16 Yb1.98 -","1","0.125","","Cheng, Fangrui; Xia, Zhiguo; Jing, Xiping; Wang, Ziyuan","Li/Ag ratio dependent structure and upconversion photoluminescence of LixAg1-xYb0.99(MoO4)2:0.01Er(3+) phosphors.","Physical chemistry chemical physics : PCCP","2015","17","5","3689","3696","10.1039/c4cp03950e","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","0.91","1.993","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7219160","6.8078","0.0013","10.6592","0.0018","10.84","0.002","61.373","0.013","71.958","0.014","84.063","0.014","655.6","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H18 F4 N4 O4 -","- C32 H18 F4 N4 O4 -","- C32 H18 F4 N4 O4 -","1","0.5","","Rudloff, Milan; Ackermann, Kai; Huth, Michael; Jeschke, Harald O.; Tomic, Milan; Valentí, Roser; Wolfram, Benedikt; Bröring, Martin; Bolte, Michael; Chercka, Dennis; Baumgarten, Martin; Müllen, Klaus","Charge transfer tuning by chemical substitution and uniaxial pressure in the organic complex tetramethoxypyrene-tetracyanoquinodimethane.","Physical chemistry chemical physics : PCCP","2015","17","6","4118","4126","10.1039/c4cp04461d","","","0.71073","MoKα","","0.0933","0.0551","","","0.1247","0.1383","","","","","","0.954","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219187","8.0979","0.0004","10.1206","0.0006","20.3102","0.0012","78.159","0.004","88.1","0.003","69.662","0.003","1526.23","0.15","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","6b.Br","","- C29 H48 Br N5 O3 -","- C29 H48 Br N5 O3 -","- C58 H96 Br2 N10 O6 -","2","1","","Wuckert, Eugen; Harjung, Marc D.; Kapernaum, Nadia; Mueller, Carsten; Frey, Wolfgang; Baro, Angelika; Giesselmann, Frank; Laschat, Sabine","Photoresponsive ionic liquid crystals based on azobenzene guanidinium salts.","Physical chemistry chemical physics : PCCP","2015","17","13","8382","8392","10.1039/c4cp04783d","","","0.71073","MoKα","","0.0682","0.0413","","","0.0856","0.0911","","","","","","1.033","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219188","9.7566","0.0005","9.1438","0.0005","42.575","0.002","90","","91.25","0.003","90","","3797.3","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","6a.Cl","","- C31 H48 Cl7 N5 O2 -","- C31 H48 Cl7 N5 O2 -","- C124 H192 Cl28 N20 O8 -","4","1","","Wuckert, Eugen; Harjung, Marc D.; Kapernaum, Nadia; Mueller, Carsten; Frey, Wolfgang; Baro, Angelika; Giesselmann, Frank; Laschat, Sabine","Photoresponsive ionic liquid crystals based on azobenzene guanidinium salts.","Physical chemistry chemical physics : PCCP","2015","17","13","8382","8392","10.1039/c4cp04783d","","","0.71073","MoKα","","0.0612","0.04","","","0.078","0.0827","","","","","","1.034","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219328","16.0589","0.0013","13.638","0.0009","18.3496","0.0013","90","","95.258","0.004","90","","4001.9","0.5","100","2","100.1","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C13 H28 Br3 Cl N2 O2 -","- C13 H28 Br3 Cl N2 O2 -","- C104 H224 Br24 Cl8 N16 O16 -","8","2","","Rosokha, Sergiy V.; Traversa, Alfredo","From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions.","Physical chemistry chemical physics : PCCP","2015","17","7","4989","4999","10.1039/c4cp05220j","","","0.71073","MoKα","","0.1065","0.0674","","","0.1598","0.175","","","","","","1.093","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219329","33.76","0.03","8.427","0.006","14.421","0.011","90","","90","","90","","4103","6","100","2","99.92","","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C13 H28 Br3 F I N -","- C13 H28 Br3 F I N -","- C104 H224 Br24 F8 I8 N8 -","8","2","","Rosokha, Sergiy V.; Traversa, Alfredo","From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions.","Physical chemistry chemical physics : PCCP","2015","17","7","4989","4999","10.1039/c4cp05220j","","","0.71073","MoKα","","0.0343","0.0283","","","0.0578","0.0596","","","","","","1.047","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219330","8.5118","0.0003","18.3083","0.0007","13.3813","0.0005","90","","97.315","0.002","90","","2068.32","0.13","100","2","100.04","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H28 Br3 I N2 -","- C14 H28 Br3 I N2 -","- C56 H112 Br12 I4 N8 -","4","1","","Rosokha, Sergiy V.; Traversa, Alfredo","From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions.","Physical chemistry chemical physics : PCCP","2015","17","7","4989","4999","10.1039/c4cp05220j","","","1.54178","CuKα","","0.0256","0.0239","","","0.0611","0.0621","","","","","","1.031","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219575","8.972","0.003","17.266","0.004","14.26","0.005","90","","94.66","0.03","90","","2201.7","1.2","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C46 H64 O4 S2 -","- C23 H32 O2 S -","- C92 H128 O8 S4 -","4","1","","Colella, L.; Brambilla, L.; Nardone, V.; Parisini, E.; Castiglioni, C.; Bertarelli, C.","Outside rules inside: the role of electron-active substituents in thiophene-based heterophenoquinones.","Physical chemistry chemical physics : PCCP","2015","17","16","10426","10437","10.1039/c4cp05748a","","","1.54178","CuKα","","0.1333","0.0842","","","0.229","0.2643","","","","","","1.084","","","","has coordinates","180526","2020-10-21","18:00:00",""
"7219632","14.6268","0.0002","18.3253","0.0003","15.3798","0.0002","90","","118.011","0.001","90","","3639.5","0.1","273","2","273","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C53 H89 Cl3 N26 O24 -","- C53 H61 Cl3 N26 O24 -","- C106 H122 Cl6 N52 O48 -","2","1","","Xiao, Xin; Gao, Zhong-Zheng; Shan, Cheng-Long; Tao, Zhu; Zhu, Qian-Jiang; Xue, Sai-Feng; Liu, Jing-Xin","Encapsulation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium in symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril.","Physical chemistry chemical physics : PCCP","2015","17","14","8618","8621","10.1039/c5cp00152h","","","0.71073","MoKα","","0.0881","0.085","","","0.2321","0.2391","","","","","","1.03","","","","has coordinates,has disorder","180527","2020-10-21","18:00:00",""
"7219831","8.3643","0.0017","9.794","0.002","11.596","0.002","79.79","0.03","71.08","0.03","87.2","0.03","884.4","0.3","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H19 B F2 N2 O2 -","- C20 H19 B F2 N2 O2 -","- C40 H38 B2 F4 N4 O4 -","2","1","","Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia","The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.","Physical chemistry chemical physics : PCCP","2015","17","15","9716","9729","10.1039/c5cp00732a","","","0.71073","MoKα","","0.1126","0.0652","","","0.189","0.2612","","","","","","1.195","","","","has coordinates","180529","2020-10-21","18:00:00",""
"7219832","7.747","0.0019","10.414","0.003","14.007","0.003","91.746","0.004","105.965","0.004","91.149","0.005","1085.5","0.5","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H17 B F2 I2 N2 O2 -","- C20 H17 B F2 I2 N2 O2 -","- C40 H34 B2 F4 I4 N4 O4 -","2","1","","Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia","The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.","Physical chemistry chemical physics : PCCP","2015","17","15","9716","9729","10.1039/c5cp00732a","","","0.71073","MoKα","","0.0613","0.0552","","","0.1495","0.1557","","","","","","1.073","","","","has coordinates","180529","2020-10-21","18:00:00",""
"7219833","10.0744","0.0009","10.408","0.001","11.805","0.0011","69.844","0.002","85.884","0.002","68.191","0.002","1076.58","0.17","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C21 H19 B F2 I2 N2 O2 -","- C21 H19 B F2 I2 N2 O2 -","- C42 H38 B2 F4 I4 N4 O4 -","2","1","","Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia","The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.","Physical chemistry chemical physics : PCCP","2015","17","15","9716","9729","10.1039/c5cp00732a","","","0.71073","MoKα","","0.0276","0.0225","","","0.0513","0.0533","","","","","","1.033","","","","has coordinates","180529","2020-10-21","18:00:00",""
"7219903","10.2342","0.0015","8.024","0.0013","6.3898","0.0009","90","","127.882","0.007","90","","414.15","0.11","296","2","296","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- B5 H3 O11 Sr2 -","- B5 H3 O11 Sr2 -","- B10 H6 O22 Sr4 -","2","0.5","","Zhang, Fangyuan; Zhang, Fangfang; Qun, Jing; Pan, Shilie; Yang, Zhihua; Jia, Dianzeng","Synthesis, characterization and theoretical studies of nonlinear optical crystal Sr2B5O9(OH)·H2O.","Physical chemistry chemical physics : PCCP","2015","17","16","10489","10496","10.1039/c5cp00864f","","","0.71073","MoKα","","0.0183","0.0174","","","0.0387","0.039","","","","","","0.927","","","","has coordinates","180530","2020-10-21","18:00:00",""
"7219973","15.074","0.002","3.9014","0.0004","17.001","0.003","90","","110.532","0.011","90","","936.3","0.2","200","2","200","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4-methoxy-1-naphtaldehyde","","- C12 H10 O2.4 -","- C12 H10 O2.4 -","- C48 H40 O9.6 -","4","1","","Manolova, Y.; Kurteva, V.; Antonov, L.; Marciniak, H.; Lochbrunner, S.; Crochet, A.; Fromm, K. M.; Kamounah, F. S.; Hansen, P. E.","4-Hydroxy-1-naphthaldehydes: proton transfer or deprotonation.","Physical chemistry chemical physics : PCCP","2015","17","15","10238","10249","10.1039/c5cp00870k","","x-ray","0.71073","MoKα","","0.1244","0.059","","","0.1317","0.1567","","","","","","0.971","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7220032","8.07021","0.0001","19.1975","0.0003","17.7338","0.0002","90","","93.6245","0.0011","90","","2741.96","0.06","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C25 H22 N3 O S6 Yb -","- C25 H22 N3 O S6 Yb -","- C100 H88 N12 O4 S24 Yb4 -","4","1","","Ilichev, Vasily A.; Pushkarev, Anatoly P.; Rumyantcev, Roman V.; Yablonskiy, Artem N.; Balashova, Tatyana V.; Fukin, Georgy K.; Grishin, Dmitry F.; Andreev, Boris A.; Bochkarev, Mikhail N.","Luminescent properties of 2-mercaptobenzothiazolates of trivalent lanthanides.","Physical chemistry chemical physics : PCCP","2015","17","16","11000","11005","10.1039/c4cp05928j","","","0.71073","MoKα","","0.0292","0.021","","","0.0401","0.0417","","","","","","1.013","","","","has coordinates","180531","2020-10-21","18:00:00",""
"7220415","4.9579","0.001","6.4613","0.0013","10.181","0.002","90","","92.28","0.03","90","","325.88","0.11","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C4 H4 N8 -","- C4 H4 N8 -","- C8 H8 N16 -","2","0.5","","Wu, L.-C.; Chung, W.-C.; Wang, C.-C.; Lee, G.-H.; Lu, S.-I.; Wang, Y.","A charge density study of π-delocalization and intermolecular interactions.","Physical chemistry chemical physics : PCCP","2015","17","21","14177","14184","10.1039/c5cp01575h","","","0.71073","MoKα","","0.0333","0.0283","","","0.0891","0.0941","","","","","","1.083","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220416","3.8538","0.0009","10.179","0.003","13","0.003","97.18","0.05","96.03","0.05","100.6","0.05","493","0.3","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","diethyl 4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)dibenzoate","","- C26 H18 O4 -","- C26 H18 O4 -","- C26 H18 O4 -","1","0.5","","Arendt, Agata; Kołkowski, Radosław; Samoc, Marek; Szafert, Sławomir","Spectral dependence of nonlinear optical properties of symmetrical octatetraynes with p-substituted phenyl end-groups.","Physical chemistry chemical physics : PCCP","2015","17","20","13680","13688","10.1039/c5cp01661d","","","0.71073","MoKα","","0.0485","0.0375","","","0.0935","0.0994","","","","","","1.055","","","","has coordinates","138877","2020-10-21","18:00:00",""
"7220417","40.449","0.019","3.8627","0.001","11.605","0.003","90","","94.87","0.05","90","","1806.6","1.1","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","octa-1,3,5,7-tetrayne-1,8-diylbis(4,1-phenylene) diacetate","","- C24 H14 O4 -","- C24 H14 O4 -","- C96 H56 O16 -","4","0.5","","Arendt, Agata; Kołkowski, Radosław; Samoc, Marek; Szafert, Sławomir","Spectral dependence of nonlinear optical properties of symmetrical octatetraynes with p-substituted phenyl end-groups.","Physical chemistry chemical physics : PCCP","2015","17","20","13680","13688","10.1039/c5cp01661d","","","0.71073","MoKα","","0.0702","0.049","","","0.0984","0.108","","","","","","1.073","","","","has coordinates","138877","2020-10-21","18:00:00",""
"7220418","14.282","0.004","17.055","0.005","17.128","0.005","60.5","0.008","82.665","0.009","89.096","0.009","3596.1","1.8","100","2","100","2","","","","","","","","6","P -1","-P 1","2","TEMPO bistriflimide","2,2,6,6-tetramethylpiperidin-1-yl-oxonium bis(trifluoromethanesulfonyl)amide","","- C11 H18 F6 N2 O5 S2 -","- C11 H18 F6 N2 O5 S2 -","- C88 H144 F48 N16 O40 S16 -","8","4","","Yao, Wenzhi; Kelley, Steven P.; Rogers, Robin D.; Vaid, Thomas P.","Electrical conductivity in two mixed-valence liquids.","Physical chemistry chemical physics : PCCP","2015","17","21","14107","14114","10.1039/c5cp01172h","","","0.71073","MoKα","","0.1101","0.0497","","","0.1025","0.1275","","","","","","0.965","","","","has coordinates","138879","2020-10-21","18:00:00",""
"7220453","17.737","0.002","18.295","0.003","19.069","0.003","90","","92.168","0.002","90","","6183.4","1.6","120","2","120","2","","","","","","","","5","P 1 21/a 1","-P 2ybc","14","","","","- C77 H67 Cl2 N5 Zn -","- C77 H67 Cl2 N5 Zn -","- C308 H268 Cl8 N20 Zn4 -","4","1","","Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko","Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.","Physical chemistry chemical physics : PCCP","2015","17","22","15001","15011","10.1039/c5cp01420d","","","0.71073","MoKα","","0.0397","0.0331","","","0.0872","0.0916","","","","","","1.038","","","","has coordinates","138873","2020-10-21","18:00:00",""
"7220454","19.126","0.002","17.2247","0.0018","19.215","0.002","90","","93.303","0.002","90","","6319.7","1.1","120","2","120","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C71 H76 N4 O5 Zn -","- C71 H76 N4 O5 Zn -","- C284 H304 N16 O20 Zn4 -","4","1","","Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko","Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.","Physical chemistry chemical physics : PCCP","2015","17","22","15001","15011","10.1039/c5cp01420d","","","0.71073","MoKα","","0.1637","0.1176","","","0.2997","0.3252","","","","","","1.137","","","","has coordinates","138873","2020-10-21","18:00:00",""
"7220455","16.724","0.013","16.971","0.014","20.045","0.016","107.054","0.011","107.58","0.01","105.011","0.012","4793","7","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C53 H21 F12 N5 Zn -","- C53 H21 F12 N5 Zn -","- C212 H84 F48 N20 Zn4 -","4","2","","Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko","Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.","Physical chemistry chemical physics : PCCP","2015","17","22","15001","15011","10.1039/c5cp01420d","","","0.71073","MoKα","","0.189","0.0835","","","0.1802","0.2096","","","","","","0.838","","","","has coordinates","138873","2020-10-21","18:00:00",""
"7220526","5.69647","0.00005","5.69647","0.00005","11.3394","0.0002","90","","90","","90","","367.961","0.008","293","","293","","","","","","","","","4","I -4 2 m","I -4 2","121","CZTSe","Copper Zinc Tin selenide","","- Cu2 Se4 Sn Zn -","- Cu2 Se4 Sn Zn -","- Cu4 Se8 Sn2 Zn2 -","2","0.125","","Choubrac, Léo; Lafond, Alain; Paris, Michaël; Guillot-Deudon, Catherine; Jobic, Stéphane","The stability domain of the selenide kesterite photovoltaic materials and NMR investigation of the Cu/Zn disorder in Cu2ZnSnSe4 (CZTSe).","Physical chemistry chemical physics : PCCP","2015","17","23","15088","15092","10.1039/c5cp01709b","","x-ray","0.71069","MoKα","","0.0363","0.0275","","","0.0994","0.109","","","","1.77","1.77","1.86","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7220573","10.056","0.01","15.875","0.016","9.709","0.009","90","","115.617","0.015","90","","1398","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H13 N3 O7 -","- C12 H13 N3 O7 -","- C48 H52 N12 O28 -","4","1","","Bera, Santu; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish","Assembly, growth and nonlinear thermo-optical properties of nitropeptides.","Physical chemistry chemical physics : PCCP","2015","17","26","16983","16990","10.1039/c5cp02218e","","","0.71073","MoKα","","0.127","0.0889","","","0.2625","0.249","","","","","","1.106","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220574","4.895","0.002","12.127","0.012","27.29","0.01","90","","90","","90","","1620","1.8","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H13 N3 O9 -","- C13 H13 N3 O9 -","- C52 H52 N12 O36 -","4","1","","Bera, Santu; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish","Assembly, growth and nonlinear thermo-optical properties of nitropeptides.","Physical chemistry chemical physics : PCCP","2015","17","26","16983","16990","10.1039/c5cp02218e","","","0.71073","MoKα","","0.1727","0.0807","","","0.0986","0.1295","","","","","","1.167","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220575","8.759","0.004","12.834","0.005","30.603","0.013","90","","90","","90","","3440","3","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H15 N3 O9 -","- C14 H15 N3 O9 -","- C112 H120 N24 O72 -","8","2","","Bera, Santu; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish","Assembly, growth and nonlinear thermo-optical properties of nitropeptides.","Physical chemistry chemical physics : PCCP","2015","17","26","16983","16990","10.1039/c5cp02218e","","","0.71073","MoKα","","0.0581","0.0501","","","0.1406","0.1528","","","","","","0.962","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220580","5.9327","0.0001","8.3874","0.0001","11.5697","0.0001","90","","90","","90","","575.707","0.013","193","2","193","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C2 Cl2 F N S -","- C2 Cl2 F N S -","- C8 Cl8 F4 N4 S4 -","4","1","","Berrueta Martínez, Y; Rodríguez Pirani, L S; Erben, M. F.; Reuter, C. G.; Vishnevskiy, Y. V.; Stammler, H. G.; Mitzel, N. W.; Della Védova, C O","The structure of chloromethyl thiocyanate, CH2ClSCN, in gas and crystalline phases.","Physical chemistry chemical physics : PCCP","2015","17","24","15805","15812","10.1039/c5cp01968k","","","0.71073","MoKα","","0.0234","0.0225","","","0.0558","0.0566","","","","","","1.033","","","","has coordinates","143766","2020-10-21","18:00:00",""
"7220643","11.1497","0.0005","13.5201","0.0005","14.2594","0.0007","75.358","0.004","74.28","0.004","83.906","0.003","2000.3","0.16","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C35 H32 Eu F9 O11 S -","- C35 H32 Eu F9 O11 S -","- C70 H64 Eu2 F18 O22 S2 -","2","1","","Zhu, Tianyu; Chen, Peng; Li, Hongfeng; Sun, Wenbin; Gao, Ting; Yan, Pengfei","Structural effects on the photophysical properties of mono-β-diketonate and bis-β-diketonate Eu(III) complexes.","Physical chemistry chemical physics : PCCP","2015","17","24","16136","16144","10.1039/c5cp01392e","","","0.71073","MoKα","","0.0741","0.0468","","","0.111","0.1314","","","","","","1.018","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220644","22.453","0.002","23.9254","0.0014","19.4634","0.0017","90","","122.737","0.012","90","","8794.9","1.7","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C74 H66 Eu2 F18 O22 S4 -","- C74 H66 Eu2 F18 O22 S4 -","- C296 H264 Eu8 F72 O88 S16 -","4","0.5","","Zhu, Tianyu; Chen, Peng; Li, Hongfeng; Sun, Wenbin; Gao, Ting; Yan, Pengfei","Structural effects on the photophysical properties of mono-β-diketonate and bis-β-diketonate Eu(III) complexes.","Physical chemistry chemical physics : PCCP","2015","17","24","16136","16144","10.1039/c5cp01392e","","","0.71073","MoKα","","0.1087","0.0659","","","0.1658","0.2059","","","","","","1.028","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220700","7.3233","0.0007","9.6646","0.0009","10.3323","0.0012","78.588","0.009","80.835","0.009","85.796","0.008","707.02","0.13","293","","293","2","","","","","","","","4","P -1","-P 1","2","mmimpic","1-methyl-3-butylimidazoliumpicrate","","- C11 H11 N5 O7 -","- C11 H11 N5 O7 -","- C22 H22 N10 O14 -","2","1","","Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A. K.; Saha, Abhijit; Sunkari, Sailaja S.; Saha, Satyen","Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding.","Physical chemistry chemical physics : PCCP","2015","17","27","18167","18177","10.1039/c5cp01944c","","","0.71073","MoKα","","0.1117","0.0653","","","0.1412","0.1668","","","","","","1.027","","","","has coordinates","278046","2022-09-21","15:45:42",""
"7220701","6.6831","0.0007","10.6065","0.001","11.8839","0.0009","73.513","0.007","87.771","0.007","75.787","0.008","782.59","0.13","293","2","293","","","","","","","","","4","P -1","-P 1","2","pmimpic","1-Propyl-3-methylimidazoliumpicrate","","- C13 H15 N5 O7 -","- C13 H15 N5 O7 -","- C26 H30 N10 O14 -","2","1","","Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A. K.; Saha, Abhijit; Sunkari, Sailaja S.; Saha, Satyen","Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding.","Physical chemistry chemical physics : PCCP","2015","17","27","18167","18177","10.1039/c5cp01944c","","","0.71073","MoKα","","0.1449","0.0638","","","0.0989","0.1329","","","","","","1.013","","","","has coordinates","143767","2020-10-21","18:00:00",""
"7220735","6.9472","","8.1805","","12.1722","","91.1412","","103.873","","104.55","","647.678","","","","298","","","","","","","","","5","P 1","P 1","1","DUT-8(Ni) close phase","","","- C30 H24 N2 Ni2 O8 -","- C30 H24 N2 Ni2 O8 -","- C30 H24 N2 Ni2 O8 -","1","1","","Bon, Volodymyr; Klein, Nicole; Senkovska, Irena; Heerwig, Andreas; Getzschmann, Jürgen; Wallacher, Dirk; Zizak, Ivo; Brzhezinskaya, Maria; Mueller, Uwe; Kaskel, Stefan","Exceptional adsorption-induced cluster and network deformation in the flexible metal-organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS.","Physical chemistry chemical physics : PCCP","2015","17","26","17471","17479","10.1039/c5cp02180d","powder diffraction","","1.5406","CukΑ","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220736","20.446","","16.4661","","9.3532","","90","","94.0138","","90","","3141.18","","","","169","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","C2H4@DUT-8(Ni)","","","- C54 H72 N2 Ni2 O8 -","- C54 H72 N2 Ni2 O8 -","- C108 H144 N4 Ni4 O16 -","2","0.5","","Bon, Volodymyr; Klein, Nicole; Senkovska, Irena; Heerwig, Andreas; Getzschmann, Jürgen; Wallacher, Dirk; Zizak, Ivo; Brzhezinskaya, Maria; Mueller, Uwe; Kaskel, Stefan","Exceptional adsorption-induced cluster and network deformation in the flexible metal-organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS.","Physical chemistry chemical physics : PCCP","2015","17","26","17471","17479","10.1039/c5cp02180d","powder diffraction","","1.5406","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220737","9.4778","","11.0657","","12.6936","","101.544","","92.0654","","100.59","","1278.46","","","","185","","","","","","","","","5","P 1","P 1","1","DUT-8(Ni) ip1","","","- C48 H78 N2 Ni2 O8 -","- C48 H78 N2 Ni2 O8 -","- C48 H78 N2 Ni2 O8 -","1","1","","Bon, Volodymyr; Klein, Nicole; Senkovska, Irena; Heerwig, Andreas; Getzschmann, Jürgen; Wallacher, Dirk; Zizak, Ivo; Brzhezinskaya, Maria; Mueller, Uwe; Kaskel, Stefan","Exceptional adsorption-induced cluster and network deformation in the flexible metal-organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS.","Physical chemistry chemical physics : PCCP","2015","17","26","17471","17479","10.1039/c5cp02180d","powder diffraction","","1.5406","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220849","18.225","0.009","18.225","0.009","9.896","0.005","90","","90","","90","","3287","3","150","2","150","2","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- C22 H18 N2 -","- C22 H18 N2 -","- C176 H144 N16 -","8","0.5","","Garg, K.; Ganapathi, E.; Rajakannu, P.; Ravikanth, M.","Stereochemical modulation of emission behaviour in E/Z isomers of diphenyldipyrroethene from aggregation induced emission to crystallization induced emission.","Physical chemistry chemical physics : PCCP","2015","17","29","19465","19473","10.1039/c5cp02400e","","","0.71075","MoKα","","0.102","0.1","","","0.1948","0.1958","","","","","","1.338","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"7220850","8.44","0.002","9.676","0.002","10.316","0.003","75.506","0.009","87.977","0.011","79.212","0.009","801.2","0.3","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C22 H18 N2 -","- C22 H18 N2 -","- C44 H36 N4 -","2","1","","Garg, K.; Ganapathi, E.; Rajakannu, P.; Ravikanth, M.","Stereochemical modulation of emission behaviour in E/Z isomers of diphenyldipyrroethene from aggregation induced emission to crystallization induced emission.","Physical chemistry chemical physics : PCCP","2015","17","29","19465","19473","10.1039/c5cp02400e","","","0.71075","MoKα","","0.089","0.0876","","","0.231","0.2317","","","","","","1.143","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220851","5.29961","0.00011","5.29961","0.00011","11.70466","0.0003","90","","90","","90","","328.736","0.013","300","","300","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- Ca Ho0.05 La1.5 Mo4 O16 Yb0.45 -","- Ca Ho0.05 La1.5 Mo4 O16 Yb0.45 -","- Ca Ho0.05 La1.5 Mo4 O16 Yb0.45 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","2.26","1.652","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220852","5.30206","0.00013","5.30206","0.00013","11.71178","0.00037","90","","90","","90","","329.24","0.015","300","","300","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- Ca Ho0.05 La1.55 Mo4 O16 Yb0.4 -","- Ca Ho0.05 La1.55 Mo4 O16 Yb0.4 -","- Ca Ho0.05 La1.55 Mo4 O16 Yb0.4 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","2.55","1.716","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220853","5.29843","0.00013","5.29843","0.00013","11.71297","0.00037","90","","90","","90","","328.822","0.015","300","","300","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- Ca Ho0.05 La1.45 Mo4 O16 Yb0.5 -","- Ca Ho0.05 La1.45 Mo4 O16 Yb0.5 -","- Ca Ho0.05 La1.45 Mo4 O16 Yb0.5 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","1.65","1.607","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220854","5.33701","0.00026","5.33701","0.00026","11.82903","0.00062","90","","90","","90","","336.93","0.03","300","","300","","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- Ca La2 Mo4 O16 -","- Ca La2 Mo4 O16 -","- Ca La2 Mo4 O16 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","3.6","1.737","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220855","5.303003","0.000089","5.303003","0.000089","11.71619","0.00024","90","","90","","90","","329.481","0.01","300","","300","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- Ca Ho0.05 La1.6 Mo4 O16 Yb0.35 -","- Ca Ho0.05 La1.6 Mo4 O16 Yb0.35 -","- Ca Ho0.05 La1.6 Mo4 O16 Yb0.35 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","2.6","1.509","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220885","6.8038","0.0003","17.311","0.0006","13.4729","0.0005","90","","99.299","0.001","90","","1565.99","0.11","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H23 N3 O2 -","- C17 H23 N3 O2 -","- C68 H92 N12 O8 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Gude, Venkatesh; Bag, Partha Pratim; Mandal, Prasun K.","Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues.","Physical chemistry chemical physics : PCCP","2015","17","32","20515","20521","10.1039/c5cp03086b","","","0.71073","MoKα","","0.0434","0.0372","","","0.1353","0.1469","","","","","","1.24","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220886","10.896","0.006","7.886","0.005","19.222","0.009","90","","94.135","0.012","90","","1647.4","1.6","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H23 N3 O2 -","- C17 H23 N3 O2 -","- C68 H92 N12 O8 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Gude, Venkatesh; Bag, Partha Pratim; Mandal, Prasun K.","Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues.","Physical chemistry chemical physics : PCCP","2015","17","32","20515","20521","10.1039/c5cp03086b","","","0.71073","MoKα","","0.1602","0.0744","","","0.2239","0.2356","","","","","","1.242","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220887","7.1834","0.0005","12.7135","0.0008","16.514","0.0011","90","","97.201","0.002","90","","1496.26","0.17","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H20 N2 O3 -","- C16 H20 N2 O3 -","- C64 H80 N8 O12 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Gude, Venkatesh; Bag, Partha Pratim; Mandal, Prasun K.","Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues.","Physical chemistry chemical physics : PCCP","2015","17","32","20515","20521","10.1039/c5cp03086b","","","0.71073","MoKα","","0.0405","0.0346","","","0.1039","0.1154","","","","","","0.754","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220888","13.818","0.006","7.428","0.003","15.482","0.007","90","","93.055","0.009","90","","1586.8","1.2","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H20 N2 O3 -","- C16 H20 N2 O3 -","- C64 H80 N8 O12 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Gude, Venkatesh; Bag, Partha Pratim; Mandal, Prasun K.","Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues.","Physical chemistry chemical physics : PCCP","2015","17","32","20515","20521","10.1039/c5cp03086b","","","0.71073","MoKα","","0.1499","0.0759","","","0.1998","0.2317","","","","","","1.146","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"7220917","8.804","0.007","7.685","0.005","21.631","0.015","90","","100.287","0.012","90","","1440","1.8","301","2","301","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H13 N O2 -","- C17 H13 N O2 -","- C68 H52 N4 O8 -","4","1","","Karunakaran, Venugopal; Prabhu, Deepak D.; Das, Suresh; Varughese, Sunil","Transformation of photophysical properties from solution to solid state in alkoxy-cyano-diphenylacetylene molecules.","Physical chemistry chemical physics : PCCP","2015","17","28","18768","18779","10.1039/c5cp02762d","","","0.71073","MoKα","","0.1273","0.0755","","","0.1636","0.1986","","","","","","1.182","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220981","7.7832","0.001","9.8765","0.0013","16.564","0.002","90","","91.056","0.003","90","","1273.1","0.3","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Br N3 -","- C14 H10 Br N3 -","- C56 H40 Br4 N12 -","4","1","","Ghosh, Pritam; Roy, Biswajit Gopal; Jana, Saibal; Mukhopadhyay, Subhra Kanti; Banerjee, Priyabrata","Colorimetric and fluorimetric response of Schiff base molecules towards fluoride anion, solution test kit fabrication, logical interpretations and DFT-D3 study.","Physical chemistry chemical physics : PCCP","2015","17","31","20288","20295","10.1039/c5cp02525g","","","0.71073","MoKα","","0.0399","0.0312","","","0.0741","0.0772","","","","","","1.05","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7221650","4.8741","","4.8741","","4.8741","","90","","90","","90","","115.793","","503","","503","","","","","","","","Institute of Solid State Chemistry, Ekaterinburg (Russia)","2","I m -3 m","-I 4 2 3","229","Argentite","Silver sulfide","Argentite","- Ag2 S -","- Ag2.00001 S -","- Ag4.00002 S2 -","2","0.0208333","","Sadovnikov, S. I.; Gusev, A. I.; Rempel, A. A.","An in situ high-temperature scanning electron microscopy study of acanthite-argentite phase transformation in nanocrystalline silver sulfide powder.","Physical chemistry chemical physics : PCCP","2015","17","32","20495","20501","10.1039/c5cp02499d","powder diffraction","x-ray","1.54188","CuKα","","","0.00754","","","","0.02071","","0.00754","1.872","","","1.872","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7221662","12.8075","0.0005","9.6355","0.0003","15.8732","0.0007","90","","96.659","0.0018","90","","1945.64","0.13","173","2","173","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C23 H29 N O -","- C23 H29 N O -","- C92 H116 N4 O4 -","4","1","","Thériault, K D; Radford, C.; Parvez, M.; Heyne, B.; Sutherland, T. C.","Structure-property relationship of donor-acceptor acridones - an optical, electrochemical and computational study.","Physical chemistry chemical physics : PCCP","2015","17","32","20903","20911","10.1039/c5cp03222a","","","0.71073","MoKα","","0.0902","0.0675","","","0.1603","0.18","","","","","","1.064","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7221663","13.2115","0.0006","9.4084","0.0004","18.0693","0.0007","90","","107.007","0.003","90","","2147.78","0.16","173","2","173","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C26 H29 N3 -","- C26 H29 N3 -","- C104 H116 N12 -","4","1","","Thériault, K D; Radford, C.; Parvez, M.; Heyne, B.; Sutherland, T. C.","Structure-property relationship of donor-acceptor acridones - an optical, electrochemical and computational study.","Physical chemistry chemical physics : PCCP","2015","17","32","20903","20911","10.1039/c5cp03222a","","","0.71073","MoKα","","0.0771","0.0581","","","0.1367","0.1517","","","","","","1.101","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7221877","5.2819","0.0005","8.9293","0.0009","9.3525","0.0009","104.658","0.009","99.308","0.008","99.803","0.008","410.69","0.07","100","2","100","2","","","","","","","","5","P -1","-P 1","2","acetazolamide","acetazolamide","","- C4 H6 N4 O3 S2 -","- C4 H6 N4 O3 S2 -","- C8 H12 N8 O6 S4 -","2","1","","Thomas, Sajesh P.; Jayatilaka, Dylan; Guru Row, T. N.","SO chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide.","Physical chemistry chemical physics : PCCP","2015","17","38","25411","25420","10.1039/c5cp04412j","","x-ray","0.71073","MoKα","","0.015","0.013","","","","0.034","","","","","","0.923","","","","has coordinates","162227","2020-10-21","18:00:00",""
"7222036","8.924","0.003","10.108","0.003","14.354","0.005","91.53","0.03","103.39","0.03","100.48","0.03","1235.4","0.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H23 Cl2 Co N6 O2 -","- C26 H23 Cl2 Co N6 O2 -","- C52 H46 Cl4 Co2 N12 O4 -","2","1","","Kamyabi, Mohammad Ali; Soleymani-Bonoti, Fatemeh; Bikas, Rahman; Hosseini-Monfared, Hassan; Arshadi, Nematollah; Siczek, Milosz; Lis, Tadeusz","Molecular oxygen reduction catalyzed by a highly oxidative resistant complex of cobalt-hydrazone at the liquid/liquid interface.","Physical chemistry chemical physics : PCCP","2015","17","48","32161","32172","10.1039/c5cp04695e","","","0.71073","MoKα","","0.0876","0.0501","","","0.1062","0.1141","","","","","","1.001","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7222256","12.817","0.0011","7.3554","0.0006","11.1126","0.0008","90","","98.49","0.003","90","","1036.15","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H22 N2 O8 -","- C22 H22 N2 O8 -","- C44 H44 N4 O16 -","2","0.5","","Silberstein, Katharine E.; Pastore, James P.; Zhou, Weidong; Potash, Rebecca A.; Hernández-Burgos, Kenneth; Lobkovsky, Emil B.; Abruña, Héctor D","Electrochemical lithiation-induced polymorphism of anthraquinone derivatives observed by operando X-ray diffraction.","Physical chemistry chemical physics : PCCP","2015","17","41","27665","27671","10.1039/c5cp04201a","","","0.71073","MoKα","","0.0503","0.037","","","0.0934","0.1022","","","","","","1.051","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7222399","18.5689","0.0002","9.5521","0.0001","18.3723","0.0002","90","","107.433","0.001","90","","3109.05","0.06","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Methyl-triphenyl-germane","Methyltriphenyl germanium","","- C19 H18 Ge -","- C19 H18 Ge -","- C152 H144 Ge8 -","8","2","","Bernatowicz, Piotr; Shkurenko, Aleksander; Osior, Agnieszka; Kamieński, Bohdan; Szymański, Sławomir","A quantum mechanical alternative to the Arrhenius equation in the interpretation of proton spin-lattice relaxation data for the methyl groups in solids.","Physical chemistry chemical physics : PCCP","2015","17","43","28866","28878","10.1039/c5cp04924e","","","0.71073","MoKα","","0.0518","0.034","","","0.0743","0.0793","","","","","","1.06","","","","has coordinates","171367","2020-10-21","18:00:00",""
"7222453","10.387","0.002","10.78","0.002","17.168","0.004","90.321","0.004","95.987","0.004","93.823","0.004","1907.4","0.7","153","2","153","2","","","","","","","","5","P -1","-P 1","2","2-(4-((E)-2-(5-((E)-2,4-bis(dibutylamino)styryl)thiophen-2-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile","C3","","- C40 H51 N5 O S -","- C40 H51 N5 O S -","- C80 H102 N10 O2 S2 -","2","1","","Xu, Huajun; Yang, Dan; Liu, Fenggang; Fu, Mingkai; Bo, Shuhui; Liu, Xinhou; Cao, Yuan","Nonlinear optical chromophores based on Dewar's rules: enhancement of electro-optic activity by introducing heteroatoms into the donor or bridge.","Physical chemistry chemical physics : PCCP","2015","17","44","29679","29688","10.1039/c5cp04959h","","","0.71073","MoKα","","0.0892","0.0598","","","0.1506","0.1714","","","","","","1.002","","","","has coordinates,has disorder","198632","2020-10-21","18:00:00",""
"7223005","41.711","0.006","11.8124","0.0017","16.553","0.002","90","","98.582","0.003","90","","8064.5","1.9","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C60 H54 F18 O18 S12 Yb2 -","- C60 H54 F18 O18 S12 Yb2 -","- C240 H216 F72 O72 S48 Yb8 -","4","0.5","","Li, Bing; Li, Hongfeng; Chen, Peng; Sun, Wenbin; Wang, Cheng; Gao, Ting; Yan, Pengfei","Enhancement of near-infrared luminescence of ytterbium in triple-stranded binuclear helicates.","Physical chemistry chemical physics : PCCP","2015","17","45","30510","30517","10.1039/c5cp05888k","","","0.71073","MoKα","","0.1101","0.0646","","","0.1614","0.1909","","","","","","1.03","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"7223006","10.914","0.0003","11.4933","0.0005","26.0098","0.001","90","","90","","90","","3262.6","0.2","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C26 H18 F9 O7 S4 Yb -","- C26 H18 F9 O7 S4 Yb -","- C104 H72 F36 O28 S16 Yb4 -","4","1","","Li, Bing; Li, Hongfeng; Chen, Peng; Sun, Wenbin; Wang, Cheng; Gao, Ting; Yan, Pengfei","Enhancement of near-infrared luminescence of ytterbium in triple-stranded binuclear helicates.","Physical chemistry chemical physics : PCCP","2015","17","45","30510","30517","10.1039/c5cp05888k","","","0.71073","MoKα","","0.0635","0.0519","","","0.1025","0.1091","","","","","","1.102","","","","has coordinates,has disorder","171362","2020-10-21","18:00:00",""
"7223024","6.6923","0.0002","7.5956","0.0002","22.7742","0.0006","90","","90","","90","","1157.66","0.06","173","2","173","2","","","101.3","","","","","4","C m c 21","C 2c -2","36","3HNHPI","3-Hydroxy-N-cyclohexylphthalimide","","- C14 H15 N O3 -","- C14 H15 N O3 -","- C56 H60 N4 O12 -","4","0.5","","Kanosue, Kenta; Ando, Shinji","Fluorescence emissions of imide compounds and end-capped polyimides enhanced by intramolecular double hydrogen bonds.","Physical chemistry chemical physics : PCCP","2015","17","45","30659","30669","10.1039/c5cp05055c","","x-ray","1.54186","CuKα","","0.0371","0.0342","","","0.0892","0.0933","","","","","","1.113","","","","has coordinates","171363","2020-10-21","18:00:00",""
"7223025","5.0909","0.0001","5.2071","0.0001","23.0054","0.0004","93.826","0.001","94.857","0.001","98.102","0.001","599.68","0.02","173","2","173","2","","","101.3","","","","","4","P -1","-P 1","2","DHNHPI","3,6-Dihydroxy-N-cyclohexylphthalimide","","- C14 H15 N O4 -","- C14 H15 N O4 -","- C28 H30 N2 O8 -","2","1","","Kanosue, Kenta; Ando, Shinji","Fluorescence emissions of imide compounds and end-capped polyimides enhanced by intramolecular double hydrogen bonds.","Physical chemistry chemical physics : PCCP","2015","17","45","30659","30669","10.1039/c5cp05055c","","x-ray","1.54186","CuKα","","0.051","0.043","","","0.1339","0.139","","","","","","1.212","","","","has coordinates","171363","2020-10-21","18:00:00",""
"7223075","20.669","0.003","13.906","0.003","12.406","0.002","90","","90","","90","","3565.8","1.1","296.15","","296.15","","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C22 H18 B0.5 N2.5 -","- C22 H18 B0.5 N2.5 -","- C176 H144 B4 N20 -","8","1","","Kumar, George Rajendra; Sarkar, Samir Kumar; Thilagar, Pakkirisamy","Triarylborane conjugated dicyanovinyl chromophores: intriguing optical properties and colorimetric anion discrimination.","Physical chemistry chemical physics : PCCP","2015","17","45","30424","30432","10.1039/c5cp05378a","","","0.71073","MoKα","","0.1165","0.0555","","","0.1684","0.2508","","","","","","0.8987","","","","has coordinates","171364","2020-10-21","18:00:00",""
"7223076","8.2822","0.0018","11.668","0.003","16.026","0.004","97.984","0.006","94.609","0.006","101.2","0.006","1495.3","0.6","273","2","273","2","","","","","","","","4","P -1","-P 1","2","","","","- C35 H34 B N3 -","- C35 H34 B N3 -","- C70 H68 B2 N6 -","2","1","","Kumar, George Rajendra; Sarkar, Samir Kumar; Thilagar, Pakkirisamy","Triarylborane conjugated dicyanovinyl chromophores: intriguing optical properties and colorimetric anion discrimination.","Physical chemistry chemical physics : PCCP","2015","17","45","30424","30432","10.1039/c5cp05378a","","","0.71073","MoKα","","0.3028","0.0992","","","0.1718","0.2293","","","","","","0.964","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7223106","17.6732","0.0011","7.1183","0.0004","29.6076","0.0017","90","","100.828","0.002","90","","3658.4","0.4","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H22 N O -","- C24 H22 N O -","- C192 H176 N8 O8 -","8","1","","Teki, Yoshio; Miyamoto, Sadaharu; Koide, Kentaro","π-Topology and spin alignment in the photo-excited states of phenylanthracene-t-butylnitroxide radicals.","Physical chemistry chemical physics : PCCP","2015","17","47","31646","31652","10.1039/c5cp05994a","","","0.7107","MoKα","","0.0597","0.0517","","","0.1307","0.1374","","","","","","1.128","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7223107","8.7919","0.0006","26.2294","0.0018","8.1257","0.0007","90","","103.413","0.003","90","","1822.7","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 N O -","- C24 H22 N O -","- C96 H88 N4 O4 -","4","1","","Teki, Yoshio; Miyamoto, Sadaharu; Koide, Kentaro","π-Topology and spin alignment in the photo-excited states of phenylanthracene-t-butylnitroxide radicals.","Physical chemistry chemical physics : PCCP","2015","17","47","31646","31652","10.1039/c5cp05994a","","","0.7107","MoKα","","0.058","0.0467","","","0.1084","0.1159","","","","","","1.079","","","","has coordinates","176428","2020-10-21","18:00:00",""