# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-01T04:08:39+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 = 26 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
"7247651","4.2102","0.0002","4.2102","0.0002","26.3814","0.0013","90","","90","","120","","404.98","0.03","273","2","293","2","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- As2 Eu In2 -","- As2 Eu In2 -","- As6 Eu3 In6 -","3","0.0833333","","Wu, D. S.; Na, S. H.; Li, Y. J.; Zhou, X. B.; Wu, W.; Song, Y. T.; Zheng, P.; Li, Z.; Luo, J. L.","Single-crystal growth, structure and thermal transport properties of the metallic antiferromagnet Zintl-phase β-EuIn<sub>2</sub>As<sub>2</sub>.","Physical chemistry chemical physics : PCCP","2024","26","11","8695","8703","10.1039/d3cp04524b","","","0.71073","MoKα","","0.0365","0.0365","","","0.0873","0.0873","","","","","","1.255","","","","has coordinates","291067","2024-04-05","00:17:25",""
"7247854","37.341","0.005","24.083","0.003","22.341","0.003","90","","125.295","0.002","90","","16398","4","170","","170","","","","","","","","","7","C 1 2/m 1","-C 2y","12","","","","- C216 H236 Ag55 Cu8 I12 P S24 -","- C216 H236 Ag55 Cu8 I12 P S24 -","- C432 H472 Ag110 Cu16 I24 P2 S48 -","2","0.25","","Tang, Li; Han, Qikai; Wang, Bin; Yang, Zhonghua; Song, Chunyuan; Feng, Guanyu; Wang, Shuxin","Constructing perfect cubic Ag-Cu alloyed nanoclusters through selective elimination of phosphine ligands.","Physical chemistry chemical physics : PCCP","2023","26","1","62","66","10.1039/d3cp04224c","","","0.71073","MoKα","","0.1541","0.071","","","0.1992","0.2576","","","","","","0.925","","","","has coordinates,has disorder","289637","2024-02-04","12:30:52",""
"7247861","9.9495","0.0002","11.559","0.0002","26.1562","0.0005","90","","90","","90","","3008.13","0.1","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H21 O3 P -","- C16 H21 O3 P -","- C128 H168 O24 P8 -","8","2","","Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška","Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.","Physical chemistry chemical physics : PCCP","2024","26","3","2016","2024","10.1039/d3cp04099b","","","0.71073","MoKα","","0.0261","0.0251","","","0.0674","0.0686","","","","","","1.066","","","","has coordinates","289644","2024-02-04","12:31:55",""
"7247862","10.2826","0.0003","6.9016","0.0002","11.6832","0.0003","90","","114.723","0.001","90","","753.12","0.04","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H21 O3 P -","- C16 H21 O3 P -","- C32 H42 O6 P2 -","2","1","","Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška","Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.","Physical chemistry chemical physics : PCCP","2024","26","3","2016","2024","10.1039/d3cp04099b","","","0.71073","MoKα","","0.0333","0.0329","","","0.0844","0.0848","","","","","","1.065","","","","has coordinates,has disorder","289644","2024-02-04","12:31:56",""
"7247863","10.2898","0.001","6.902","0.0006","11.6872","0.0009","90","","114.772","0.003","90","","753.65","0.12","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H21 O3 P -","- C16 H21 O3 P -","- C32 H42 O6 P2 -","2","1","","Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška","Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.","Physical chemistry chemical physics : PCCP","2024","26","3","2016","2024","10.1039/d3cp04099b","","","0.71073","MoKα","","0.0408","0.0375","","","0.0979","0.1013","","","","","","1.093","","","","has coordinates,has disorder","289644","2024-02-04","12:31:56",""
"7247864","9.9615","0.0006","11.5646","0.0007","26.2104","0.0014","90","","90","","90","","3019.5","0.3","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H21 O3 P -","- C16 H21 O3 P -","- C128 H168 O24 P8 -","8","2","","Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška","Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.","Physical chemistry chemical physics : PCCP","2024","26","3","2016","2024","10.1039/d3cp04099b","","","0.71073","MoKα","","0.0397","0.037","","","0.0935","0.0957","","","","","","1.071","","","","has coordinates","289644","2024-02-04","12:31:56",""
"7247875","9.1668","0.0003","13.6407","0.0005","20.9359","0.0007","90","","90.621","0.002","90","","2617.7","0.16","150","2","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H22 B N S2 -","- C36 H22 B N S2 -","- C144 H88 B4 N4 S8 -","4","1","","Ye, Kaishun; Li, Gang; Li, Feiyang; Shi, Chao; Jiang, Zhen; Zhang, Fuzheng; Li, Qiuxia; Su, Jie; Song, Dandan; Yuan, Aihua","B-embedded disulfide-bridged π-conjugated compounds: structures and optical tuning.","Physical chemistry chemical physics : PCCP","2024","26","3","2395","2401","10.1039/d3cp05304k","","","1.54178","CuKα","","0.0729","0.0644","","","0.1586","0.169","","","","","","1.029","","","","has coordinates","289642","2024-02-04","12:31:40",""
"7247876","12.1328","0.0006","12.2744","0.0005","19.0272","0.0009","103.921","0.003","97.005","0.003","98.421","0.003","2684","0.2","150","2","150","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H24 B N S2 -","- C36 H24 B N S2 -","- C144 H96 B4 N4 S8 -","4","2","","Ye, Kaishun; Li, Gang; Li, Feiyang; Shi, Chao; Jiang, Zhen; Zhang, Fuzheng; Li, Qiuxia; Su, Jie; Song, Dandan; Yuan, Aihua","B-embedded disulfide-bridged π-conjugated compounds: structures and optical tuning.","Physical chemistry chemical physics : PCCP","2024","26","3","2395","2401","10.1039/d3cp05304k","","","1.54178","CuKα","","0.0872","0.0765","","","0.2039","0.219","","","","","","1.068","","","","has coordinates","289642","2024-02-04","12:31:40",""
"7247880","8.855","0.0001","11.8895","0.0002","14.0612","0.0002","90","","97.636","0.001","90","","1467.26","0.04","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H40 Br8 Cu2 N6 O2 -","- C12 H40 Br8 Cu2 N6 O2 -","- C24 H80 Br16 Cu4 N12 O4 -","2","0.5","","Gao, Yingui; Xu, Zhihuang; Ye, Liwang; Wang, Yuanjie; Zhuang, Xinxin","A zero-dimensional hybrid copper(I) bromide single crystal with highly efficient green emission.","Physical chemistry chemical physics : PCCP","2024","26","3","2472","2477","10.1039/d3cp05140d","","","1.54184","CuKα","","0.0655","0.0632","","","0.1661","0.1769","","","","","","1.1","","","","has coordinates","289643","2024-02-04","12:31:46",""
"7247881","9.3987","0.0015","11.4649","0.0016","13.311","0.002","90","","103.835","0.005","90","","1392.7","0.4","100","2","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C32 H34 N4 O2 -","- C32 H34 N4 O2 -","- C64 H68 N8 O4 -","2","0.5","","Konopkina, Ekaterina A.; Gopin, Alexander V.; Pozdeev, Anton S.; Chernysheva, Maria G.; Kalle, Paulina; Pavlova, Elizaveta A.; Kalmykov, Stepan N.; Petrov, Vladimir G.; Borisova, Nataliya E.; Guda, Alexander A.; Matveev, Petr I.","Kinetic features of solvent extraction by N,O-donor ligands of f-elements: a comparative study of diamides based on 1,10-phenanthroline and 2,2'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","3","2548","2559","10.1039/d3cp05081e","","","0.71073","MoKα","","0.0957","0.0523","","","0.0975","0.1176","","","","","","1.021","","","","has coordinates","289641","2024-02-04","12:31:33",""
"7247882","23.43538","0.00016","23.43538","0.00016","12.3915","0.00013","90","","90","","90","","6805.62","0.1","100","2","100","2","","","","","","","","5","P -4","P -4","81","","","","- C10 H3.5 Cl0.5 N6.5 O18 -","- C8.287 H34.8937 Cl0.77075 N0.5222 O20.2549 -","- C66.296 H279.15 Cl6.166 N4.1776 O162.04 -","8","2","","Muromachi, Sanehiro; Takeya, Satoshi","Guest size effects on a robust structure of semiclathrate hydrates and their thermophysical properties.","Physical chemistry chemical physics : PCCP","2024","26","4","3315","3321","10.1039/d3cp04252a","","","1.54184","CuKα","","0.082","0.0763","","","0.2222","0.2305","","","","","","1.112","","","","has coordinates,has disorder","289640","2024-02-04","12:31:26",""
"7247884","8.6456","0.0014","10.4456","0.0017","12.352","0.002","82.605","0.002","79.325","0.002","82.289","0.002","1080.1","0.3","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H30 Cl3 Cu N O6 -","- C13.148 H30.296 Cl3 Cu N O6 -","- C26.296 H60.592 Cl6 Cu2 N2 O12 -","2","1","","Li, Wang; Xie, Miao; Zhang, Shi-Yong; Zeng, Cheng-Hui; Du, Zi-Yi; He, Chun-Ting","A confinement-regulated (H<sub>3</sub>C-NH<sub>3</sub>)<sup>+</sup> ion as a smallest dual-wheel rotator showing bisected rotation dynamics.","Physical chemistry chemical physics : PCCP","2024","26","9","7269","7275","10.1039/d3cp05406c","","","0.71073","MoKα","","0.052","0.0385","","","0.1016","0.1148","","","","","","1.014","","","","has coordinates,has disorder","290284","2024-03-04","20:46:05",""
"7247885","8.5399","0.0004","10.3775","0.0003","12.2132","0.0006","82.772","0.003","80.178","0.004","82.737","0.003","1051.91","0.08","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H30 Cl3 Cu N O6 -","- C13.042 H30.084 Cl3 Cu N O6 -","- C26.084 H60.168 Cl6 Cu2 N2 O12 -","2","1","","Li, Wang; Xie, Miao; Zhang, Shi-Yong; Zeng, Cheng-Hui; Du, Zi-Yi; He, Chun-Ting","A confinement-regulated (H<sub>3</sub>C-NH<sub>3</sub>)<sup>+</sup> ion as a smallest dual-wheel rotator showing bisected rotation dynamics.","Physical chemistry chemical physics : PCCP","2024","26","9","7269","7275","10.1039/d3cp05406c","","","0.71073","MoKα","","0.0726","0.0659","","","0.2148","0.2176","","","","","","1.006","","","","has coordinates,has disorder","290284","2024-03-04","20:46:05",""
"7247917","7.6486","0.0003","16.7161","0.0008","9.7365","0.0004","90","","100.265","0.004","90","","1224.93","0.09","313","2","313","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0835","0.0493","","","0.1417","0.1588","","","","","","1.043","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247918","7.5549","0.0002","16.4113","0.0006","9.6428","0.0003","90","","100.365","0.003","90","","1176.06","0.07","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0374","0.0288","","","0.0615","0.0637","","","","","","1.053","","","","has coordinates","289638","2024-02-04","12:31:03",""
"7247919","7.6022","0.0003","16.4869","0.0007","9.6894","0.0004","90","","100.61","0.004","90","","1193.67","0.09","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0556","0.0383","","","0.0849","0.0895","","","","","","1.045","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247920","7.624","0.0003","16.576","0.0008","9.7148","0.0004","90","","100.584","0.004","90","","1206.82","0.09","273","2","273","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0669","0.0378","","","0.0855","0.0938","","","","","","1.059","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247921","7.5782","0.0002","16.4426","0.0006","9.6674","0.0003","90","","100.513","0.003","90","","1184.39","0.07","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.05","0.0304","","","0.0654","0.069","","","","","","1.069","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247922","7.6369","0.0003","16.6462","0.0008","9.7245","0.0004","90","","100.518","0.004","90","","1215.46","0.09","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0655","0.0419","","","0.0947","0.1018","","","","","","1.061","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247949","14.282","0.001","22.011","0.001","6.624","0.001","90","","90","","90","","2082.3","0.4","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","[(AgBr)2(4-pica)]n","","- C6 H8 Ag2 Br2 N2 -","- C6 H8 Ag2 Br2 N2 -","- C48 H64 Ag16 Br16 N16 -","8","1","","Zuffa, Caterina; Cappuccino, Chiara; Casali, Lucia; Emmerling, Franziska; Maini, Lucia","Liquid reagents are not enough for liquid assisted grinding in the synthesis of [(AgBr)(<i>n</i>-pica)]<sub><i>n</i></sub>.","Physical chemistry chemical physics : PCCP","2024","26","6","5010","5019","10.1039/d3cp04791a","powder diffraction","x-ray","1.535","CuKα","","","","","","","","","0.0337","1.08003","","","","","","","has coordinates","290283","2024-03-04","20:45:56",""
"7247950","24.605","0.003","6.2851","0.0005","14.305","0.0012","90","","110.938","0.009","90","","2066.1","0.4","293","2","293","2","","","","","","","solvothermal synthesis","5","C 1 2/c 1","-C 2yc","15","","[(AgBr)2(3-pica)]n","","- C6 H8 Ag2 Br2 N2 -","- C6 H8 Ag2 Br2 N2 -","- C48 H64 Ag16 Br16 N16 -","8","1","","Zuffa, Caterina; Cappuccino, Chiara; Casali, Lucia; Emmerling, Franziska; Maini, Lucia","Liquid reagents are not enough for liquid assisted grinding in the synthesis of [(AgBr)(<i>n</i>-pica)]<sub><i>n</i></sub>.","Physical chemistry chemical physics : PCCP","2024","26","6","5010","5019","10.1039/d3cp04791a","","x-ray","0.71073","MoKα","","0.1742","0.0726","","","0.0977","0.1277","","","","","","0.991","","","","has coordinates","290283","2024-03-04","20:45:57",""
"7247986","13.7163","0.0005","11.38","0.0003","18.1174","0.0005","90","","104.795","0.003","90","","2734.21","0.15","103.15","","103.15","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","Coerulein B","","- C20 H10 O4 -","- C20 H10 O4 -","- C160 H80 O32 -","8","1","","Tanioka, Masaru; Oyama, Masaya; Nakajima, Kaito; Mori, Minori; Harada, Mei; Matsuya, Yuji; Kamino, Shinichiro","Coerulein B: a water-soluble and water-compatible near-infrared photoredox catalyst.","Physical chemistry chemical physics : PCCP","2024","26","5","4474","4479","10.1039/d3cp05585j","","x-ray","1.54184","CuKα","","0.0523","0.0495","","","0.1313","0.1332","","","","","","1.091","","","","has coordinates","289639","2024-02-04","12:31:11",""
"7247987","8.175","0.0005","8.5487","0.0004","13.274","0.0006","71.637","0.004","81.162","0.004","68.995","0.005","821.05","0.08","103.15","","103.15","","","","","","","","","4","P -1","-P 1","2","","Coerulein B sulfate","","- C20 H12 O8 S -","- C20 H12 O8 S -","- C40 H24 O16 S2 -","2","1","","Tanioka, Masaru; Oyama, Masaya; Nakajima, Kaito; Mori, Minori; Harada, Mei; Matsuya, Yuji; Kamino, Shinichiro","Coerulein B: a water-soluble and water-compatible near-infrared photoredox catalyst.","Physical chemistry chemical physics : PCCP","2024","26","5","4474","4479","10.1039/d3cp05585j","","x-ray","1.54184","CuKα","","0.0652","0.0599","","","0.1691","0.1765","","","","","","1.048","","","","has coordinates","289639","2024-02-04","12:31:12",""
"7247988","5.7811","0.0001","12.0613","0.0004","12.5328","0.0003","100.454","0.002","90.274","0.002","98.211","0.002","850.14","0.04","103.15","","103.15","","","","","","","","","5","P -1","-P 1","2","","CB-OTf","","- C42 H18 F6 O12 S2 -","- C42 H18 F6 O12 S2 -","- C42 H18 F6 O12 S2 -","1","0.5","","Tanioka, Masaru; Oyama, Masaya; Nakajima, Kaito; Mori, Minori; Harada, Mei; Matsuya, Yuji; Kamino, Shinichiro","Coerulein B: a water-soluble and water-compatible near-infrared photoredox catalyst.","Physical chemistry chemical physics : PCCP","2024","26","5","4474","4479","10.1039/d3cp05585j","","x-ray","1.54184","CuKα","","0.0349","0.0332","","","0.0887","0.0904","","","","","","1.046","","","","has coordinates","289639","2024-02-04","12:31:12",""
"7248018","15.8307","0.001","7.7891","0.0005","26.3237","0.0017","90","","90.248","0.002","90","","3245.9","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H22 Br2 N2 O4 -","- C13 H22 Br2 N2 O4 -","- C104 H176 Br16 N16 O32 -","8","2","","Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.","Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.","Physical chemistry chemical physics : PCCP","2024","26","6","5195","5206","10.1039/d3cp05834d","","","0.71073","MoKα","","0.0558","0.0405","","","0.0879","0.0942","","","","","","1.033","","","","has coordinates,has disorder","290282","2024-03-04","20:45:46",""
"7248019","7.1669","0.0007","20.9465","0.0016","11.2346","0.001","90","","93.934","0.004","90","","1682.6","0.3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C13 H22 Br2 N2 O7 -","- C13 H22 Br2 N2 O7 -","- C52 H88 Br8 N8 O28 -","4","0.5","","Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.","Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.","Physical chemistry chemical physics : PCCP","2024","26","6","5195","5206","10.1039/d3cp05834d","","","0.71073","MoKα","","0.0485","0.0386","","","0.0893","0.0922","","","","","","1.154","","","","has coordinates","290282","2024-03-04","20:45:47",""
"7248020","7.1348","0.0003","20.956","0.0008","11.0766","0.0004","90","","94.251","0.001","90","","1651.58","0.11","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C13 H22 Cl2 N2 O7 -","- C13 H22 Cl2 N2 O7 -","- C52 H88 Cl8 N8 O28 -","4","0.5","","Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.","Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.","Physical chemistry chemical physics : PCCP","2024","26","6","5195","5206","10.1039/d3cp05834d","","","0.71073","MoKα","","0.0424","0.0365","","","0.0888","0.0917","","","","","","1.081","","","","has coordinates,has disorder","290282","2024-03-04","20:45:47",""
"7248021","13.6546","0.0005","8.6106","0.0003","15.3908","0.0007","90","","104.962","0.002","90","","1748.21","0.12","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H21 I2 N2 O6 -","- C13 H21 I2 N2 O6 -","- C52 H84 I8 N8 O24 -","4","1","","Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.","Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.","Physical chemistry chemical physics : PCCP","2024","26","6","5195","5206","10.1039/d3cp05834d","","","0.71073","MoKα","","0.0628","0.0497","","","0.0879","0.0917","","","","","","1.196","","","","has coordinates,has disorder","290282","2024-03-04","20:45:47",""
"7248029","20.3125","0.0009","10.3043","0.0005","17.1562","0.0008","90","","90","","90","","3590.9","0.3","110","","110","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C41 H39 Cu I P3 -","- C41 H39 Cu I P3 -","- C164 H156 Cu4 I4 P12 -","4","1","","Lamahewage, Sujeewa N. S.; Atterberry, Benjamin A.; Dorn, Rick W.; Gi, Eunbyeol; Kimball, Maxwell R.; Blümel, Janet; Vela, Javier; Rossini, Aaron J.","Accelerated acquisition of wideline solid-state NMR spectra of spin 3/2 nuclei by frequency-stepped indirect detection experiments.","Physical chemistry chemical physics : PCCP","2024","26","6","5081","5096","10.1039/d3cp05055f","","","1.54178","CuKα","","0.0237","0.0223","","","0.0566","0.0573","","","","","","1.039","","","","has coordinates","290280","2024-03-04","20:45:30",""
"7248039","7.7886","0.0005","10.8558","0.0005","11.3845","0.0004","76.757","0.004","84.981","0.004","78.05","0.005","915.86","0.08","296.69","0.13","296.69","0.13","","","","","","","","3","P -1","-P 1","2","","","","- C24 H34 O -","- C24 H34 O -","- C48 H68 O2 -","2","1","","Alić, Jasna; Lončarić, Ivor; Etter, Martin; Rubčić, Mirta; Štefanić, Zoran; Šekutor, Marina; Užarević, Krunoslav; Stolar, Tomislav","Direct <i>in situ</i> measurement of polymorphic transition temperatures under thermo-mechanochemical conditions.","Physical chemistry chemical physics : PCCP","2024","26","6","4840","4844","10.1039/d3cp04364a","","x-ray","1.54184","CuKα","","0.1164","0.0914","","","0.2734","0.3245","","","","","","1.428","","","","has coordinates","290281","2024-03-04","20:45:36",""
"7248107","15.64","0.04","12.14","0.03","8.31","0.02","90","","112.61","0.03","90","","1457","6","170","2","170","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H6 Br4 N2 -","- C12 H6 Br4 N2 -","- C48 H24 Br16 N8 -","4","0.5","","McGehee, Keegan; Saito, Koichiro; Kwaria, Dennis; Minamikawa, Hiroyuki; Norikane, Yasuo","Releasing a bound molecular spring with light: a visible light-triggered photosalient effect tied to polymorphism.","Physical chemistry chemical physics : PCCP","2024","26","8","6834","6843","10.1039/d3cp04691e","","","0.71075","MoKα","","0.082","0.0626","","","0.1711","0.1846","","","","","","1.069","","","","has coordinates","290279","2024-03-04","20:45:21",""
"7248108","11.13","0.02","7.52","0.013","16.82","0.03","90","","109.223","0.019","90","","1329","4","170","2","170","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H6 Br4 N2 -","- C12 H6 Br4 N2 -","- C48 H24 Br16 N8 -","4","1","","McGehee, Keegan; Saito, Koichiro; Kwaria, Dennis; Minamikawa, Hiroyuki; Norikane, Yasuo","Releasing a bound molecular spring with light: a visible light-triggered photosalient effect tied to polymorphism.","Physical chemistry chemical physics : PCCP","2024","26","8","6834","6843","10.1039/d3cp04691e","","","0.71075","MoKα","","0.1802","0.1144","","","0.2395","0.2757","","","","","","1.119","","","","has coordinates","290279","2024-03-04","20:45:22",""
"7248109","23.3728","0.0011","8.6091","0.0004","14.1715","0.0007","90","","102.079","0.005","90","","2788.4","0.2","170.15","","170.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H6 Br4 N2 -","- C12 H6 Br4 N2 -","- C96 H48 Br32 N16 -","8","2","","McGehee, Keegan; Saito, Koichiro; Kwaria, Dennis; Minamikawa, Hiroyuki; Norikane, Yasuo","Releasing a bound molecular spring with light: a visible light-triggered photosalient effect tied to polymorphism.","Physical chemistry chemical physics : PCCP","2024","26","8","6834","6843","10.1039/d3cp04691e","","x-ray","0.71073","MoKα","","0.0788","0.0411","","","0.0836","0.0947","","","","","","1.015","","","","has coordinates,has disorder","290279","2024-03-04","20:45:22",""
"7248142","11.2201","0.0004","22.3582","0.0008","21.7383","0.0008","90","","101.343","0.0012","90","","5346.8","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C85 H8 F24 O3 -","- C78 F24 O3 -","- C312 F96 O12 -","4","1","","Gracheva, Sofia V.; Tamm, Nadezhda B.; Lyssenko, Konstantin A.; Ioffe, Ilya N.; Lukonina, Natalia S.; Goryunkov, Alexey A.","Oxidative cage opening in the C<sub>70</sub> fullerene facilitated by preceding trifluoromethylation.","Physical chemistry chemical physics : PCCP","2024","26","10","8038","8042","10.1039/d3cp05480b","","","0.71073","MoKα","","0.1234","0.0693","","","0.1591","0.1847","","","","","","0.97","","","","has coordinates","291063","2024-04-05","00:15:57",""
"7248143","20.2976","0.0007","18.2848","0.0007","14.2099","0.0005","90","","99.129","0.002","90","","5207","0.3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C84 H8 F24 O2.21 -","- C84 H8 F24 O2.2067 -","- C336 H32 F96 O8.8268 -","4","1","","Gracheva, Sofia V.; Tamm, Nadezhda B.; Lyssenko, Konstantin A.; Ioffe, Ilya N.; Lukonina, Natalia S.; Goryunkov, Alexey A.","Oxidative cage opening in the C<sub>70</sub> fullerene facilitated by preceding trifluoromethylation.","Physical chemistry chemical physics : PCCP","2024","26","10","8038","8042","10.1039/d3cp05480b","","","0.71073","MoKα","","0.1694","0.0823","","","0.1721","0.2057","","","","","","1.033","","","","has coordinates,has disorder","291063","2024-04-05","00:15:58",""
"7248201","16.18","0.0008","16.18","0.0008","8.5692","0.0004","90","","90","","120","","1942.8","0.16","100","","100","","","","","","","","","4","P 3 1 c","P 3 -2c","159","","","","- C24.5 H67 Si7 Yb -","- C24.5007 H67.002 Si7.0002 Yb -","- C49.0014 H134.004 Si14.0004 Yb2 -","2","0.333333","","Ashuiev, Anton; Allouche, Florian; Islam, Md Ashraful; Carvalho, José P; Sanders, Kevin J.; Conley, Matthew P.; Klose, Daniel; Lapadula, Giuseppe; Wörle, Michael; Baabe, Dirk; Walter, Marc D.; Pell, Andrew J.; Copéret, Christophe; Jeschke, Gunnar; Pintacuda, Guido; Andersen, Richard A.","Geometry and electronic structure of Yb(III)[CH(SiMe<sub>3</sub>)<sub>2</sub>]<sub>3</sub> from EPR and solid-state NMR augmented by computations.","Physical chemistry chemical physics : PCCP","2024","26","11","8734","8747","10.1039/d4cp00281d","","x-ray","0.71073","MoKα","K-L~3~","0.0197","0.0175","","","0.0351","0.0359","","","","","","1.037","","","","has coordinates,has disorder","291066","2024-04-05","00:17:17",""
"7248202","12.7256","0.0007","13.6737","0.0007","20.4896","0.0011","89.3522","0.0008","89.6376","0.0008","89.7839","0.0008","3565","0.3","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C28 H59 O Si4 Yb -","- C28 H59 O Si4 Yb -","- C112 H236 O4 Si16 Yb4 -","4","2","","Ashuiev, Anton; Allouche, Florian; Islam, Md Ashraful; Carvalho, José P; Sanders, Kevin J.; Conley, Matthew P.; Klose, Daniel; Lapadula, Giuseppe; Wörle, Michael; Baabe, Dirk; Walter, Marc D.; Pell, Andrew J.; Copéret, Christophe; Jeschke, Gunnar; Pintacuda, Guido; Andersen, Richard A.","Geometry and electronic structure of Yb(III)[CH(SiMe<sub>3</sub>)<sub>2</sub>]<sub>3</sub> from EPR and solid-state NMR augmented by computations.","Physical chemistry chemical physics : PCCP","2024","26","11","8734","8747","10.1039/d4cp00281d","","x-ray","0.71073","MoKα","K-L~3~","0.0678","0.0394","","","0.0747","0.0863","","","","","","1.027","","","","has coordinates,has disorder","291066","2024-04-05","00:17:17",""
"7248203","12.6785","0.0003","14.3864","0.0003","22.0939","0.0005","106.806","0.002","102.024","0.002","90.3602","0.0019","3763.59","0.16","100.6","0.8","100.6","0.8","","","","","","","","5","P -1","-P 1","2","","","","- C35 H61 O2 Si2 Yb -","- C35 H61 O2 Si2 Yb -","- C140 H244 O8 Si8 Yb4 -","4","2","","Ashuiev, Anton; Allouche, Florian; Islam, Md Ashraful; Carvalho, José P; Sanders, Kevin J.; Conley, Matthew P.; Klose, Daniel; Lapadula, Giuseppe; Wörle, Michael; Baabe, Dirk; Walter, Marc D.; Pell, Andrew J.; Copéret, Christophe; Jeschke, Gunnar; Pintacuda, Guido; Andersen, Richard A.","Geometry and electronic structure of Yb(III)[CH(SiMe<sub>3</sub>)<sub>2</sub>]<sub>3</sub> from EPR and solid-state NMR augmented by computations.","Physical chemistry chemical physics : PCCP","2024","26","11","8734","8747","10.1039/d4cp00281d","","x-ray","0.71073","MoKα","K-L~3~","0.0761","0.0584","","","0.1398","0.1509","","","","","","1.092","","","","has coordinates","291066","2024-04-05","00:17:17",""
"7248220","15.2287","0.0015","23.0298","0.0018","5.8087","0.0004","90","","90","","90","","2037.2","0.3","173","2","173","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C17.5 H38.5 N2 O5.25 -","- C15 H31 N2 O4 -","- C60 H124 N8 O16 -","4","1","","Dobre, Ana; Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Kay, Christopher W. M.; Palumbo, Oriele; Roessler, Maxie M.; Welton, Tom","Understanding the effects of targeted modifications on the 1 : 2 Choline And GEranate structure.","Physical chemistry chemical physics : PCCP","2024","26","11","8858","8872","10.1039/d3cp05271k","","","0.71073","MoKα","","0.0876","0.0502","","","0.0944","0.1067","","","","","","0.956","","","","has coordinates","291068","2024-04-05","00:17:31",""
"7248271","19.5653","0.0003","16.6631","0.0002","14.1015","0.0002","90","","107.245","0.002","90","","4390.68","0.12","106","8","106","8","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","a-benzethizoyl-3-pyrrolyl BODIPY","","- C27 H19 B F2 N4 S -","- C27 H19 B F2 N4 S -","- C216 H152 B8 F16 N32 S8 -","8","1","","Behera, Kanhu Charan; Mohanty, Roshnara; Ravikanth, Mangalampalli","An α-benzithiazolyl 3-pyrrolyl BODIPY probe for ratiometric selective sensing of cyanide ions and bioimaging studies.","Physical chemistry chemical physics : PCCP","2024","26","7","5868","5878","10.1039/d3cp05230c","","x-ray","0.71073","MoKα","","0.0382","0.0348","","","0.094","0.0962","","","","","","1.07","","","","has coordinates","290073","2024-03-04","16:36:23",""
"7248306","19.7972","0.0005","5.6454","0.0002","19.9238","0.0005","90","","116.7","0.001","90","","1989.31","0.1","100","1","100","1","","","","","","","","3","C 1 2 1","C 2y","5","","","","- C12 H16 O2 -","- C12 H16 O2 -","- C96 H128 O16 -","8","2","","Dupont, Jennifer; Hartwig, Beppo; Le Barbu-Debus, Katia; Lepere, Valeria; Guillot, Regis; Suhm, Martin A.; Zehnacker, Anne","Homochiral <i>vs.</i> heterochiral preference in chiral self-recognition of cyclic diols.","Physical chemistry chemical physics : PCCP","2024","26","14","10610","10621","10.1039/d4cp00351a","","x-ray","1.54178","CuKα","","0.0307","0.0278","","","0.0656","0.0669","","","","","","1.04","","","","has coordinates","291065","2024-04-05","00:17:06",""
"7248313","22.8417","0.0004","5.94667","0.00013","10.39189","0.00016","90","","96.6449","0.0016","90","","1402.07","0.05","99.99","0.1","99.99","0.1","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C48 H96 O16 S4 -","- C48 H96 O16 S4 -","- C48 H96 O16 S4 -","1","0.25","","Soto-Suárez, Fátima M; Rojo-Portillo, Tania; Huerta, Eduardo H.; Aguilera-Cruz, Alejandro; Tapia-Bárcenas, Alberto; Contreras-Cruz, David Atahualpa; Toscano, Rubén A; Quiróz-García, Beatriz; Rojas-Aguilar, Aaron; Cortés-Guzmán, Fernando; Bacsa, John; Ramírez-Gualito, Karla; Barquera-Lozada, José Enrique; Cuevas, Gabriel","Stereoelectronic interactions are too weak to explain the molecular conformation in solid state of <i>cis</i>-2-<i>tert</i>-butyl-5-(<i>tert</i>-butylsulfonyl)-1,3-dioxane.","Physical chemistry chemical physics : PCCP","2024","26","13","10021","10028","10.1039/d3cp04914k","","x-ray","0.71073","MoKα","","0.0368","0.0238","","","0.0374","0.0405","","","","","","1.0177","","","","has coordinates","291064","2024-04-05","00:16:58",""
"7248361","8.8226","0.0006","11.5942","0.0009","25.3522","0.0018","90","","90","","90","","2593.3","0.3","296","2","296","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C4.48 H2.88 B0.32 F0.64 N0.64 O0.32 S0.32 -","- C4.48 H2.88 B0.32 F0.64 N0.64 O0.32 S0.32 -","- C112 H72 B8 F16 N16 O8 S8 -","25","6.25","","Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi","Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.","Physical chemistry chemical physics : PCCP","2024","26","15","11611","11617","10.1039/d4cp00101j","","","0.71073","MoKα","","0.0401","0.0338","","","0.079","0.0821","","","","","","1.039","","","","has coordinates","291699","2024-05-05","04:11:28",""
"7248362","7.9897","0.0008","11.3528","0.0011","34.408","0.003","90","","89.989","0.002","90","","3121","0.5","296","2","296.15","","","","","","","","","7","P -1","-P 1","2","","","","- C16 H14 B F2 N3 O S -","- C16.25 H14 B0.75 F2 N3 O S -","- C130 H112 B6 F16 N24 O8 S8 -","8","4","","Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi","Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.","Physical chemistry chemical physics : PCCP","2024","26","15","11611","11617","10.1039/d4cp00101j","","","0.71073","MoKα","","0.1473","0.0731","","","0.1594","0.1977","","","","","","1.018","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7248363","7.157","0.001","15.248","0.0007","13.6954","0.0014","90","","105.109","0.001","90","","1442.9","0.3","296.15","","296.15","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C15 H11 B F2 N2 O2 S -","- C15 H11 B F2 N2 O2 S -","- C60 H44 B4 F8 N8 O8 S4 -","4","1","","Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi","Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.","Physical chemistry chemical physics : PCCP","2024","26","15","11611","11617","10.1039/d4cp00101j","","","0.71073","MoKα","","0.1862","0.1677","","","0.3992","0.4063","","","","","","1.121","","","","has coordinates","291699","2024-05-05","04:11:41",""
"7248379","9.8515","0.0002","18.7974","0.0004","7.0544","0.0001","90","","98.203","0.002","90","","1292.99","0.04","100","0.11","100","0.11","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Br7 Cs Nb3 S -","- Br7 Cs Nb3 S -","- Br28 Cs4 Nb12 S4 -","4","1","","Grahlow, Fabian; Strauß, Fabian; Scheele, Marcus; Ströbele, Markus; Carta, Alberto; Weber, Sophie F.; Kroeker, Scott; Romao, Carl P.; Meyer, H-Jürgen","Electronic structure and transport in the potential Luttinger liquids CsNb<sub>3</sub>Br<sub>7</sub>S and RbNb<sub>3</sub>Br<sub>7</sub>S.","Physical chemistry chemical physics : PCCP","2024","26","15","11789","11797","10.1039/d4cp00293h","","x-ray","1.54184","CuKα","","0.0276","0.0267","","","0.0714","0.0718","","","","","","1.044","","","","has coordinates","291701","2024-05-05","04:12:46",""
"7248380","7.0218","0.0007","9.8353","0.0015","18.445","0.003","90","","90","","90","","1273.8","0.3","100","0.14","100","0.14","","","","","","","","4","P m c 21","P 2c -2","26","","","","- Br7 Nb3 Rb S -","- Br7 Nb3 Rb S -","- Br28 Nb12 Rb4 S4 -","4","1","","Grahlow, Fabian; Strauß, Fabian; Scheele, Marcus; Ströbele, Markus; Carta, Alberto; Weber, Sophie F.; Kroeker, Scott; Romao, Carl P.; Meyer, H-Jürgen","Electronic structure and transport in the potential Luttinger liquids CsNb<sub>3</sub>Br<sub>7</sub>S and RbNb<sub>3</sub>Br<sub>7</sub>S.","Physical chemistry chemical physics : PCCP","2024","26","15","11789","11797","10.1039/d4cp00293h","","x-ray","0.71073","MoKα","","0.0587","0.054","","","0.1228","0.126","","","","","","1.006","","","","has coordinates","291701","2024-05-05","04:12:52",""
"7248383","23.8757","0.0006","23.8757","0.0006","17.6972","0.0005","90","","90","","120","","8736.7","0.4","296","2","296","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C33 H15 N9 O3 -","- C33 H15 N9 O3 -","- C396 H180 N108 O36 -","12","0.666667","","Kumar, Krishan; Karmakar, Anirban; Thakur, Diksha; Sharma, Dipanshu; Chen, Feng-Rong; Verma, Varsha; Nagar, Mangey Ram; Jou, Jwo-Huei; Banik, Subrata; Ghosh, Subrata","Self-assembled molecular network with waterwheel-like architecture: experimental and theoretical evaluation toward electron transport capabilities for optoelectronic devices.","Physical chemistry chemical physics : PCCP","2024","26","15","11922","11932","10.1039/d4cp00390j","","","1.54184","CuKα","","0.083","0.0682","","","0.1993","0.2149","","","","","","0.984","","","","has coordinates","291700","2024-05-05","04:12:13",""
"7248421","10.9104","0.0004","11.1907","0.0004","15.6859","0.0004","90","","90","","90","","1915.17","0.11","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C12 H8 O4 -","- C12 H8 O4 -","- C96 H64 O32 -","8","1","","Blasco-Brusola, Alejandro; Tamarit, Lorena; Navarrete-Miguel, Miriam; Roca-Sanjuán, Daniel; Miranda, Miguel A.; Vayá, Ignacio","Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry.","Physical chemistry chemical physics : PCCP","2024","26","17","13489","13496","10.1039/d4cp00830h","","x-ray","0.71073","MoKα","","0.0435","0.0348","","","0.0851","0.0901","","","","","","1.027","","","","has coordinates","291698","2024-05-05","04:10:20",""
"7248422","8.1365","0.0005","20.6845","0.0012","8.5612","0.0004","90","","97.619","0.002","90","","1428.12","0.14","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H12 O4 -","- C20 H12 O4 -","- C80 H48 O16 -","4","1","","Blasco-Brusola, Alejandro; Tamarit, Lorena; Navarrete-Miguel, Miriam; Roca-Sanjuán, Daniel; Miranda, Miguel A.; Vayá, Ignacio","Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry.","Physical chemistry chemical physics : PCCP","2024","26","17","13489","13496","10.1039/d4cp00830h","","x-ray","0.71073","MoKα","","0.0429","0.0355","","","0.0887","0.0933","","","","","","1.057","","","","has coordinates","291698","2024-05-05","04:10:29",""
"7248549","10.606","0.01","18.313","0.016","10.75","0.01","90","","106.717","0.012","90","","2000","3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","pent-3-yn-1-yltriphenylphosphonium iodide","","- C23 H22 I P -","- C23 H22 I P -","- C92 H88 I4 P4 -","4","1","","Donnecke, Sofia; Paul, Mathias; Williams, Peter J. H.; Chan, Serena; Tse, Veronica; Sachdeva, Jigyasa; Oliver, Allen G.; McIndoe, J. Scott; Paci, Irina","Mechanistic study of the atomic layer deposition of cobalt: a combined mass spectrometric and computational approach.","Physical chemistry chemical physics : PCCP","2024","26","19","14448","14455","10.1039/d4cp00093e","","","0.71073","MoKα","","0.0293","0.0222","","","0.046","0.0486","","","","","","1.043","","","","has coordinates","293290","2024-07-05","18:07:59",""
"7248550","11.1886","0.0011","17.4838","0.0016","11.8098","0.0011","90","","107.462","0.001","90","","2203.8","0.4","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","pent-3-yn-1-yltriphenylphosphonium hexafluorophosphate","","- C23 H22 F6 P2 -","- C23 H22 F6 P2 -","- C92 H88 F24 P8 -","4","1","","Donnecke, Sofia; Paul, Mathias; Williams, Peter J. H.; Chan, Serena; Tse, Veronica; Sachdeva, Jigyasa; Oliver, Allen G.; McIndoe, J. Scott; Paci, Irina","Mechanistic study of the atomic layer deposition of cobalt: a combined mass spectrometric and computational approach.","Physical chemistry chemical physics : PCCP","2024","26","19","14448","14455","10.1039/d4cp00093e","","","0.71073","MoKα","","0.052","0.0446","","","0.1116","0.1161","","","","","","1.053","","","","has coordinates,has disorder","293290","2024-07-05","18:07:59",""
"7248575","17.6763","0.0005","11.7042","0.0003","7.5524","0.0002","90","","94.84","0.001","90","","1556.92","0.07","100","2","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 Br N O2 -","- C18 H16 Br N O2 -","- C72 H64 Br4 N4 O8 -","4","1","","Siwawannapong, Kittipan; Diers, James R.; Magdaong, Nikki Cecil M.; Nalaoh, Phattananawee; Kirmaier, Christine; Lindsey, Jonathan S.; Holten, Dewey; Bocian, David F.","Extension of nature's NIR-I chromophore into the NIR-II region.","Physical chemistry chemical physics : PCCP","2024","26","19","14228","14243","10.1039/d4cp00779d","","","0.71073","MoKα","","0.0327","0.0309","","","0.0806","0.0817","","","","","","1.089","","","","has coordinates","293289","2024-07-05","18:07:43",""
"7248576","12.445","0.003","12.529","0.003","11.461","0.002","90","","93.804","0.005","90","","1783.1","0.7","100","2","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Br N2 O4 -","- C19 H17 Br N2 O4 -","- C76 H68 Br4 N8 O16 -","4","1","","Siwawannapong, Kittipan; Diers, James R.; Magdaong, Nikki Cecil M.; Nalaoh, Phattananawee; Kirmaier, Christine; Lindsey, Jonathan S.; Holten, Dewey; Bocian, David F.","Extension of nature's NIR-I chromophore into the NIR-II region.","Physical chemistry chemical physics : PCCP","2024","26","19","14228","14243","10.1039/d4cp00779d","","","0.71073","MoKα","","0.0417","0.0353","","","0.0872","0.0909","","","","","","1.032","","","","has coordinates,has disorder","293289","2024-07-05","18:07:43",""
"7248577","14.7636","0.0004","11.7049","0.0003","15.5223","0.0005","90","","113.075","0.001","90","","2467.75","0.12","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H29 Br N2 O4 -","- C27 H29 Br N2 O4 -","- C108 H116 Br4 N8 O16 -","4","1","","Siwawannapong, Kittipan; Diers, James R.; Magdaong, Nikki Cecil M.; Nalaoh, Phattananawee; Kirmaier, Christine; Lindsey, Jonathan S.; Holten, Dewey; Bocian, David F.","Extension of nature's NIR-I chromophore into the NIR-II region.","Physical chemistry chemical physics : PCCP","2024","26","19","14228","14243","10.1039/d4cp00779d","","","0.71073","MoKα","","0.0384","0.0349","","","0.0808","0.082","","","","","","1.189","","","","has coordinates,has disorder","293289","2024-07-05","18:07:43",""
"7248595","13.126","0.0008","10.3284","0.0006","6.8375","0.0004","90","","90","","90","","926.96","0.1","100","","100","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cl5 K2 N O Ru -","- Cl5 K2 N O Ru -","- Cl20 K8 N4 O4 Ru4 -","4","0.5","","Mikhailov, Artem A.; Gansmüller, Axel; Konieczny, Krzysztof A.; Pillet, Sébastien; Kostin, Gennadiy; Klüfers, Peter; Woike, Theo; Schaniel, Dominik","Local force constants and charges of the nitrosyl ligand in photoinduced NO linkage isomers in a prototypical ruthenium nitrosyl complex.","Physical chemistry chemical physics : PCCP","2024","26","21","15255","15267","10.1039/d4cp01374c","","","0.71073","MoKα","","0.0161","0.015","","","0.0289","0.0292","","","","","","1.025","","","","has coordinates","293293","2024-07-05","18:09:19",""
"7248667","22.181","0.004","26.777","0.006","31.548","0.007","90","","90","","90","","18738","7","150","2","150","2","","","","","","","synthesis as described","7","P 21 21 21","P 2ac 2ab","19","","","","- C156 H168 F9 N12 O15 S3 Yb -","- C156 H168 F9 N12 O15 S3 Yb -","- C624 H672 F36 N48 O60 S12 Yb4 -","4","1","","Sickinger, Annika; Grasser, Maxime; Baguenard, Bruno; Bensalah-Ledoux, Amina; Guy, Laure; Bui, Anh Thy; Guyot, Yannick; Dorcet, Vincent; Pointillart, Fabrice; Cador, Olivier; Guy, Stéphan; Maury, Olivier; Le Guennic, Boris; Riobé, François","Temperature-dependent NIR-CPL spectra of chiral Yb(III) complexes.","Physical chemistry chemical physics : PCCP","2024","26","21","15776","15783","10.1039/d4cp01286k","","x-ray","0.71073","MoKα","","0.0784","0.0485","","","0.1167","0.1354","","","","","","1.015","","","","has coordinates,has disorder","293294","2024-07-05","18:09:40",""
"7248668","22.207","0.004","26.8","0.005","31.519","0.005","90","","90","","90","","18758","6","150","2","150","2","","","","","","","synthesis as described","7","P 21 21 21","P 2ac 2ab","19","","","","- C156 H168 F9 N12 O15 S3 Yb -","- C156 H168 F9 N12 O15 S3 Yb -","- C624 H672 F36 N48 O60 S12 Yb4 -","4","1","","Sickinger, Annika; Grasser, Maxime; Baguenard, Bruno; Bensalah-Ledoux, Amina; Guy, Laure; Bui, Anh Thy; Guyot, Yannick; Dorcet, Vincent; Pointillart, Fabrice; Cador, Olivier; Guy, Stéphan; Maury, Olivier; Le Guennic, Boris; Riobé, François","Temperature-dependent NIR-CPL spectra of chiral Yb(III) complexes.","Physical chemistry chemical physics : PCCP","2024","26","21","15776","15783","10.1039/d4cp01286k","","x-ray","0.71073","MoKα","","0.15","0.0755","","","0.1806","0.2221","","","","","","0.977","","","","has coordinates,has disorder","293294","2024-07-05","18:09:40",""
"7248733","11.5061","0.0002","13.0272","0.0002","14.0938","0.0002","72.4941","0.0007","84.3059","0.0008","81.3692","0.0007","1988.62","0.05","173","","173","","","","","","","","","5","P 1","P 1","1","(S)-Flavin-Trp(OMe)","(S)-2-Amino-N-(4-(7',8'-dimethylisoalloxazin-10'-yl)phenylcarbonyl)-3-(1H-indol-3-yl)propanoic acid methyl ester","","- C37 H45 N6 O8.5 S3 -","- C37 H45 N6 O8.5 S3 -","- C74 H90 N12 O17 S6 -","2","2","","Oka, Yoshimi; Inoue, Katsuya","Time-resolved EPR observation of blue-light-induced radical ion pairs in a flavin-Trp dyad.","Physical chemistry chemical physics : PCCP","2024","26","23","16444","16448","10.1039/d3cp06219h","","","1.54178","CuKα","","0.0676","0.0614","","","0.1713","0.1781","","","","","","1.042","","","","has coordinates,has disorder","293291","2024-07-05","18:08:18",""
"7248734","7.6908","0.0013","5.7271","0.0004","27.006","0.002","90","","90.719","0.009","90","","1189.4","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0616","0.047","","","0.1123","0.1229","","","","","","1.122","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248735","7.2224","0.0011","5.6283","0.0004","26.087","0.002","90","","94.048","0.007","90","","1057.8","0.2","292.9","","292.9","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0758","0.0579","","","0.1495","0.1632","","","","","","1.267","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248736","7.1952","0.0004","5.6211","0.0003","26.01","0.003","90","","94.452","0.006","90","","1048.8","0.15","300.8","","300.8","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0347","0.025","","","0.062","0.067","","","","","","1.097","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248737","7.2334","0.0006","5.6302","0.0004","26.082","0.005","90","","94.001","0.008","90","","1059.6","0.2","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0456","0.0295","","","0.0704","0.0779","","","","","","1.085","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248738","7.1472","0.0012","5.611","0.0004","25.939","0.002","90","","94.766","0.008","90","","1036.6","0.2","298.4","","298.4","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0497","0.0422","","","0.1073","0.1151","","","","","","1.133","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248739","7.6129","0.0013","5.7121","0.001","26.809","0.01","90","","90.448","0.018","90","","1165.8","0.5","275.6","","275.6","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0385","0.0258","","","0.0603","0.0691","","","","","","1.1857","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248740","7.0225","0.001","5.5811","0.0004","25.7121","0.0018","90","","95.797","0.007","90","","1002.59","0.18","298.4","","298.4","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0626","0.0524","","","0.1281","0.1361","","","","","","1.081","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248741","7.6153","0.0011","5.7099","0.0004","26.8265","0.0019","90","","90.275","0.007","90","","1166.5","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0671","0.0527","","","0.1371","0.1509","","","","","","1.118","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248742","7.9306","0.0012","5.7908","0.0007","27.809","0.004","90","","95.349","0.01","90","","1271.6","0.3","289.5","","289.5","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0785","0.0411","","","0.1028","0.1229","","","","","","1.09","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248743","7.3848","0.0011","5.6634","0.0004","26.3751","0.0019","90","","92.598","0.007","90","","1102","0.2","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0508","0.0417","","","0.1029","0.1096","","","","","","1.109","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248744","7.2747","0.0016","5.6382","0.0006","26.176","0.003","90","","93.556","0.012","90","","1071.6","0.3","292.9","","292.9","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.081","0.0655","","","0.159","0.1728","","","","","","1.086","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248745","7.4571","0.0013","5.6784","0.0005","26.508","0.002","90","","91.931","0.009","90","","1121.8","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0535","0.0404","","","0.1019","0.1117","","","","","","1.13","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248746","7.944","0.0007","5.7979","0.0005","27.874","0.002","90","","95.81","0.003","90","","1277.24","0.18","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0442","0.0418","","","0.1217","0.1242","","","","","","1.137","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248757","9.93653882","","9.93653882","","15.99433626","","90","","90","","120","","1367.62","","","","","","","","","","","","","1","P -3 m 1","-P 3 2""","164","","","","- Si -","- Si -","- Si58 -","58","4.83333","","Niu, Lujie; Zhang, Rui; Zhang, Qiang; Wang, Dong; Bi, Yanlei; Wen, Guangwu; Qin, Lu-Chang","Carbon-coated silicon/graphite oxide composites as anode materials for highly stable lithium-ion batteries.","Physical chemistry chemical physics : PCCP","2024","26","24","17292","17302","10.1039/d4cp01424c","","","","","","","","","","","","","","","","","","","","","has coordinates","293287","2024-07-05","18:07:06",""
"7248825","6.9645","0.0003","13.1363","0.0006","14.5331","0.0006","90","","93.668","0.004","90","","1326.88","0.1","100","0.11","100","0.11","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H7 F4 N O -","- C19 H7 F4 N O -","- C76 H28 F16 N4 O4 -","4","1","","Deree, Yinon; Bogoslavsky, Benny; Schapiro, Igor; Gidron, Ori","The photochemistry and photophysics of benzoyl-carbazole.","Physical chemistry chemical physics : PCCP","2024","26","26","18048","18053","10.1039/d4cp01781a","","x-ray","0.71073","MoKα","","0.1142","0.072","","","0.1617","0.1806","","","","","","1.038","","","","has coordinates","293288","2024-07-05","18:07:28",""
"7248904","4.775","0.0002","11.0709","0.0005","22.9812","0.0009","90","","95.654","0.001","90","","1208.96","0.09","273","2","273.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H8 Br N O3 -","- C14 H8 Br N O3 -","- C56 H32 Br4 N4 O12 -","4","1","","Bhakta, Viki; Guchhait, Nikhil","Switching of photoinduced proton transfer from one six-membered hydrogen-bonded ring to other: a molecule of hydrazine and pH sensor.","Physical chemistry chemical physics : PCCP","2024","26","28","19290","19301","10.1039/d4cp01998a","","x-ray","0.71073","MoKα","","0.0487","0.0348","","","0.0636","0.0687","","","","","","1.11","","","","has coordinates","293943","2024-08-05","20:06:32",""
"7248990","8.6998","0.0004","13.2495","0.0005","18.6513","0.0008","90","","98.923","0.004","90","","2123.88","0.16","149.99","0.1","149.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C20 H20 Cu2 I2 N2 O2 -","- C20 H20 Cu2 I2 N2 O2 -","- C80 H80 Cu8 I8 N8 O8 -","4","1","","Mojica, R.; Vázquez, M C; Torres, A. E.; Avila, Y.; Borja-Urby, R; Rodríguez-Hernández, J; Reguera, E.","A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).","Physical chemistry chemical physics : PCCP","2024","26","30","20576","20584","10.1039/d4cp01714e","","x-ray","1.54184","CuKα","","0.0346","0.034","","","0.0874","0.0883","","","","","","1.059","","","","has coordinates","293944","2024-08-05","20:06:52",""
"7248991","6.8645","0.0003","6.8645","0.0003","8.2138","0.0002","90","","90","","120","","335.19","0.02","300","","300","","","","","","","","","5","P 3 1 2","P 3 2","149","","Potassium Cadmium Tris(Dicyanoaurate)","","- C6 Au3 Cd K N6 -","- C6 Au3 Cd K N6 -","- C6 Au3 Cd K N6 -","1","0.166667","","Mojica, R.; Vázquez, M C; Torres, A. E.; Avila, Y.; Borja-Urby, R; Rodríguez-Hernández, J; Reguera, E.","A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).","Physical chemistry chemical physics : PCCP","2024","26","30","20576","20584","10.1039/d4cp01714e","powder diffraction","","","CuKa","","","","","","","","","35.0194","1.564","","","","","","","has coordinates","293944","2024-08-05","20:06:53",""
"7249042","12.2872","0.0003","12.8272","0.0003","15.3688","0.0003","96.23","0.002","91.199","0.002","114.121","0.002","2192.03","0.09","100.01","0.1","100.01","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C56 H54 N4 O2 S -","- C56 H54 N4 O2 S -","- C112 H108 N8 O4 S2 -","2","1","","Polesiak, Emilia; Makowska-Janusik, Malgorzata; Drapala, Jakub; Zagorska, Malgorzata; Banasiewicz, Marzena; Kozankiewicz, Boleslaw; Kulszewicz-Bajer, Irena; Pron, Adam","Photophysical and redox properties of new donor-acceptor-donor (DAD) compounds containing benzothiadiazole (A) and dimethyldihydroacridine (D) units: a combined experimental and theoretical study.","Physical chemistry chemical physics : PCCP","2024","26","30","20690","20700","10.1039/d4cp02322f","","x-ray","1.54184","CuKα","","0.0423","0.0409","","","0.1092","0.1098","","","","","","1.021","","","","has coordinates,has disorder","293945","2024-08-05","20:07:02",""