# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T08:26:28+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 2 21 21' 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
"1506944","6.661","0.0002","9.106","0.0002","32.605","0.001","90","","90","","90","","1977.66","0.1","293","2","293","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C19 H24 N O6 V -","- C19 H24 N O6 V -","- C76 H96 N4 O24 V4 -","4","1","","Chen, Chien-Tien; Lin, Jin-Sheng; Kuo, Jen-Huang; Weng, Shiue-Shien; Cuo, Ting-Shen; Lin, Yi-Wen; Cheng, Chien-Chung; Huang, Yan-Chen; Yu, Jen-Kan; Chou, Pi-Tai","Site-selective DNA photocleavage involving unusual photoinitiated tautomerization of chiral tridentate vanadyl(V) complexes derived from N-salicylidene alpha-amino acids.","Organic letters","2004","6","24","4471","4474","10.1021/ol048156h","","","0.71073","MoKα","","0.0899","0.0537","","","0.1134","0.143","","","","","","1.073","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513226","6.506","","13.7","","20.624","","90","","90","","90","","1838.26","","296","2","296","2","","","","","","","","3","P 2 21 21","P 2bc 2","18","","","","- C20 H28 O5 -","- C20 H28 O5 -","- C80 H112 O20 -","4","1","","Zheng, Heng; Chen, Qiong; Zhang, Mengke; Lai, Yongji; Lei, Liang; Shu, Penghua; Zhang, Jinwen; Xue, Yongbo; Luo, Zengwei; Li, Yan; Yao, Guangmin; Zhang, Yonghui","Cytotoxic ent-Kaurane Diterpenoids from Salvia cavaleriei.","Journal of natural products","2013","76","12","2253","2262","10.1021/np400600c","","","0.71073","MoKα","","0.0413","0.0388","","","0.1037","0.1043","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513816","7.6488","0.0011","16.8386","0.0013","17.921","0.0019","90","","90","","90","","2308.1","0.4","293","2","293","2","","","","","","","","6","P 2 21 21","P 2bc 2","18","","","","- C20 H20 Cl F3 N2 O5 -","- C20 H16 Cl F3 N2 O3 -","- C80 H64 Cl4 F12 N8 O12 -","4","1","","Chen, Qiao; Wang, Guoqiang; Jiang, Xianxing; Xu, Zhaoqing; Lin, Li; Wang, Rui","Highly enantioselective organocatalyzed vinylogous Michael-type reaction for the construction of trifluoromethylated all-carbon quaternary stereocenters.","Organic letters","2014","16","5","1394","1397","10.1021/ol500157b","","","0.71073","MoKα","","0.1738","0.1035","","","0.2653","0.3379","","","","","","0.961","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1546006","6.02696","0.00012","8.5237","0.00017","15.8573","0.0003","90","","90","","90","","814.62","0.03","123","0.1","123","0.1","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C15 H27 N O4 -","- C15 H27 N O4 -","- C30 H54 N2 O8 -","2","0.5","","Pilsl, Ludwig K. A.; Ertl, Thomas; Reiser, Oliver","Enantioselective Three-Step Synthesis of Homo-β-proline: A Donor-Acceptor Cyclopropane as Key Intermediate.","Organic letters","2017","19","10","2754","2757","10.1021/acs.orglett.7b01111","","","1.54184","CuKα","","0.0308","0.0289","","","0.0757","0.0767","","","","","","1.031","","","","has coordinates,has disorder","204129","2020-10-21","18:00:00",""
"1555818","7.4297","0.0009","13.2923","0.0017","23.557","0.003","90","","90","","90","","2326.4","0.5","193","2","193","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C29 H23 O2 P Se -","- C29 H23 O2 P Se -","- C116 H92 O8 P4 Se4 -","4","1","","Maekawa, Yuuki; Maruyama, Toshifumi; Murai, Toshiaki","Sequential Deprotonation-Alkylation of Binaphthyloxy-Substituted Phosphonochalcogenoates: Chiral Tri- and Tetrasubstituted Carbon Centers Adjacent to a Phosphorus Atom.","Organic letters","2016","18","20","5264","5267","10.1021/acs.orglett.6b02578","","","0.71075","MoKα","","0.0325","0.0278","","","0.0477","0.0494","","","","","","1.01","","","","has coordinates","239146","2020-10-21","18:00:00",""
"1556096","10.1695","0.0005","17.5711","0.0006","12.1157","0.0007","90","","90","","90","","2164.95","0.18","298","2","298","2","","","","","","","see text","4","P 2 21 21","P 2bc 2","18","","","","- C17 H32 N2 O5 -","- C17 H32 N2 O5 -","- C68 H128 N8 O20 -","4","1","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.","Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.","The journal of physical chemistry. A","2014","118","40","9568","9574","10.1021/jp506874q","","x-ray","0.71073","MoKα","","0.0699","0.0525","","","0.1225","0.1314","","","","","","1.052","","","","has coordinates","243456","2020-10-21","18:00:00",""
"2007216","9.0121","0.001","18.08","0.004","25.476","0.003","90","","90","","90","","4151","1.1","293","","293","","","","","","","","","3","P 2 21 21","P 2bc 2","18","2-deoxyryanodol","","","- C20 H34.5 O8.25 -","- C20 H34.5 O8.125 -","- C160 H276 O65 -","8","2","BS1023","Drouin, Marc; Dodier, Marco; Ruest, Luc","3D/2D Hydrogen-Bond Network Preferences for Five New Ryanoid Derivatives","Acta Crystallographica Section C","1998","54","5","687","693","10.1107/S0108270197016843","","","1.54184","CopperKα","","0.0611","0.0553","","0.1585","0.1509","","","","1.041","1.075","1.075","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2007550","11.28","0.003","13.417","0.002","8.986","0.002","90","","90","","90","","1360","0.5","298","","","","","","","","","","","6","P 2 21 21","P 2bc 2","18","","","","- C16 H28 Cl3 Co N6 O16 -","- C16 H28 Cl2.5 Co0.5 N6 O16 -","- C32 H56 Cl5 Co N12 O32 -","2","0.5","OA1050","Hideaki Kanno; Shunji Utsuno; Junnosuke Fujita; Kinya Iijima","Absolute Configuration of (+)~589~-(4,4'-Dimethoxy-2,2'-bipyridine 1,1'-dioxide-<i>O</i>,<i>O</i>')bis(ethylene-diamine-<i>N</i>,<i>N</i>')cobalt(III) Triperchlorate","Acta Crystallographica Section C","1998","54","8","1083","1085","10.1107/S0108270198002959","","","0.71073","MoKα","","","0.056","","","","0.07","","","","","","1.433","","","","has coordinates,has Fobs","198601","2020-10-21","18:00:00",""
"2012566","7.7638","0.001","8.4584","0.001","33.22","0.005","90","","90","","90","","2181.5","0.5","293","2","293","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile","","- C27 H29 N O2 -","- C27 H29 N O2 -","- C108 H116 N4 O8 -","4","1","DE1179","Vasuki, G; Parthasarathi, V; Ramamurthi, K; Jindal, D. P; Dubey, S","4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile","Acta Crystallographica Section C","2002","58","3","o162","o163","10.1107/S0108270102000197","","","1.5418","CuKα","","0.052","0.039","","","0.092","0.105","","","","","","1.108","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2017622","9.8895","0.0003","16.1689","0.0005","18.4642","0.0007","90","","90","","90","","2952.47","0.17","293","2","293","2","","","","","","","","3","P 2 21 21","P 2bc 2","18","tetradehydrohaliclonacyclamine A","(1S,16S,17S,31S)-3,20- Diazatetracyclo[15,15,0^1,17^,1^3,31^,1^16,20^]tetratriaconta-6,8,23,25- tetraene","","- C32 H52 N2 -","- C32 H52 N2 -","- C128 H208 N8 -","4","1","SK3354","Mudianta, I. Wayan; Garson, Mary J.; Bernhardt, Paul V.","The 293K structure of tetradehydrohaliclonacyclamine A","Acta Crystallographica Section C","2010","66","4","o176","o178","10.1107/S0108270110004634","","","1.5418","CuKα","","0.0938","0.0491","","","0.1305","0.1477","","","","","","0.881","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2021315","7.153","0.0011","7.4824","0.0014","21.437","0.003","90","","90","","90","","1147.3","0.3","298","2","298","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","4-(4-Methoxyphenyl)-2-methyl-1<i>H</i>-imidazole","","- C11 H12 N2 O -","- C11 H12 N2 O -","- C44 H48 N8 O4 -","4","1","CU3134","Macías, Mario A.; Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Portilla, Jaime","Studies <i>via</i> X-ray analysis on intermolecular interactions and energy frameworks based on the effects of substituents of three 4-aryl-2-methyl-1<i>H</i>-imidazoles of different electronic nature and their <i>in vitro</i> antifungal evaluation","Acta Crystallographica Section C","2018","74","11","","","10.1107/S2053229618014109","","","0.71073","MoKα","","0.0965","0.0617","","","0.1619","0.1806","","","","","","1.056","","","","has coordinates,has Fobs","211629","2020-10-21","18:00:00",""
"2101300","5.13","0.001","18.65","0.005","21.168","0.006","90","","90","","90","","2025.2","0.9","293","","293","","","","","","","","","3","P 2 21 21","P 2bc 2","18","Diphenylmethanol","Diphenylmethanol","","- C13 H12 O -","- C13 H12 O -","- C104 H96 O8 -","8","2","AB0331","Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J.","Hydrogen bonding in diphenylmethanols, <i>R</i>CPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol","Acta Crystallographica Section B","1995","51","3","367","377","10.1107/S0108768194013984","","","0.71069","MolybdenumKα","","0.066","0.035","","0.056","0.052","","","","","1.61","1.61","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2106305","6.57","","12.64","","4.56","","90","","90","","90","","378.684","","","","","","","","","","","","","3","P 2 21 21","P 2bc 2","18","","N H4 N O3 (H N O3)2","","- H6 N4 O9 -","- N4 O9 -","- N8 O18 -","2","0.5","","Einstein, F.W.B.; Tuck, D.G.","A refinement of the crystal structure of N H4 N O3 (H N O3)2","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1117","1120","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2202924","8.5423","0.0002","8.8892","0.0002","10.6486","0.0002","90","","90","","90","","808.59","0.03","123","2","","","","","","","","","","3","P 2 21 21","P 2bc 2","18","","","","- C18 H28 N2 -","- C18 H28 N2 -","- C36 H56 N4 -","2","0.5","TK6121","Fallon, Gary D.; Illesinghe, Jayamini; Campi, Eva M.; Jackson, W. Roy; Robinson, Andrea J.","1,2-Bis[(2<i>R</i>,5<i>R</i>)-2,5-dimethylpyrrolidin-1-yl]benzene","Acta Crystallographica Section E","2003","59","8","o1163","o1164","10.1107/S160053680301537X","","","0.71073","MoKα","","","0.033","","","","0.084","","","","","","1.07","","","","has coordinates,has Fobs","176774","2020-10-21","18:00:00",""
"2212443","6.2423","0.0002","12.0919","0.0004","14.1651","0.0006","90","","90","","90","","1069.2","0.07","150","","150","","","","","","","","","4","P 2 21 21","P 2bc 2","18","","2-<i>C</i>-Hydroxymethyl-2,3-<i>O</i>-isopropylidene-L-lyxono-1,5-lactam","","- C9 H15 N O5 -","- C9 H15 N O5 -","- C36 H60 N4 O20 -","4","1","AT2225","Simone, Michela; Fleet, George W. J.; Bream, Richard; Watkin, David J.","5-Amino-5-deoxy-2-<i>C</i>-hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>L</small>-lyxono-1,5-lactam","Acta Crystallographica Section E","2007","63","3","o1409","o1411","10.1107/S1600536807007568","","","0.71073","MoKα","","0.0329","0.0329","","0.0754","0.0754","0.0754","","","","","","0.8874","","","","has coordinates,has Fobs","201974","2020-10-21","18:00:00",""
"2223470","7.8913","0.0012","11.8481","0.0016","12.264","0.002","90","","90","","90","","1146.6","0.3","293","2","293","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","4-bromo-3-oxauracil","4-Bromo-2<i>H</i>-1,3-oxazine-2,6(3<i>H</i>)-dione","","- C4 H2 Br N O3 -","- C4 H2 Br N O3 -","- C32 H16 Br8 N8 O24 -","8","2","LH2885","Parrish, Damon; Tivitmahaisoon, Parcharee; Rehberg, Gretchen M.; Kastner, Margaret E.","4-Bromo-2<i>H</i>-1,3-oxazine-2,6(3<i>H</i>)-dione","Acta Crystallographica Section E","2009","65","10","o2355","","10.1107/S1600536809034631","","","0.71073","MoKα","","0.055","0.038","","","0.0881","0.0924","","","","","","0.946","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2238039","3.9207","0.0002","14.9355","0.0004","18.1494","0.0005","90","","90","","90","","1062.79","0.07","294","2","294","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","9-[<i>N</i>-(carbazol-9-yl)(carbothioyldisulfanyl)carbothioyl]carbazole","9<i>H</i>-Carbazole-9-carbothioic dithioperoxyanhydride","","- C26 H16 N2 S4 -","- C26 H16 N2 S4 -","- C52 H32 N4 S8 -","2","0.5","SU2587","Uludağ, Nesimi; Ateş, Murat; Çaylak Delibaş, Nagihan; Çelik, Ömer; Hökelek, Tuncer","9<i>H</i>-Carbazole-9-carbothioic dithioperoxyanhydride","Acta Crystallographica Section E","2013","69","5","o771","","10.1107/S1600536813010349","","","0.71073","MoKα","","0.1358","0.0718","","","0.1424","0.1564","","","","","","1.41","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2238535","6.278","0.003","7.9","0.003","21.5","0.007","90","","90","","90","","1066.3","0.7","298","1","298","1","101","2","","","","","","4","P 2 21 21","P 2bc 2","18","","2,5-Bis{[(-)-(<i>S</i>)-1-(4-methylphenyl)ethyl]iminomethyl}thiophene","","- C24 H26 N2 S -","- C24 H26 N2 S -","- C48 H52 N4 S2 -","2","0.5","NC2315","Bernès, Sylvain; Hernández-Téllez, Guadalupe; Sharma, Manju; Portillo-Moreno, Oscar; Gutiérrez, René","2,5-Bis{[(‒)-(<i>S</i>)-1-(4-methylphenyl)ethyl]iminomethyl}thiophene","Acta Crystallographica Section E","2013","69","9","o1428","","10.1107/S1600536813021685","","","0.71073","MoKα","","0.0781","0.0519","","","0.1275","0.1554","","","","","","1.063","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"4020969","7.2339","0.0007","9.2254","0.001","35.142","0.003","90","","90","","90","","2345.2","0.4","296","1","296","1","","","","","","","","6","P 2 21 21","P 2bc 2","18","","","","- C25 H24 N2 O4 S Se -","- C25 H24 N2 O4 S Se -","- C100 H96 N8 O16 S4 Se4 -","4","1","","Rosa L. Meza-León; David Crich; Sylvain Bernès; Leticia Quintero","Endo-Selective Quenching of Hexahydropyrrolo[2,3-b]indole-Based N-Acyliminium Ions","Journal of Organic Chemistry","2004","69","","3976","3978","10.1021/jo049757p","","","","","","","","","","","","","","","","","","","","","has coordinates","277840","2022-09-14","18:33:58",""
"4021781","5.7186","0.0003","11.3015","0.0005","32.3981","0.0016","90","","90","","90","","2093.85","0.18","298","2","298","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C21 H25 N O4 S -","- C21 H25 N O4 S -","- C84 H100 N4 O16 S4 -","4","1","","Lucile A. Gandon; Alexander G. Russell; Tatyana Güveli; Angela E. Brodwolf; Benson M. Kariuki; Neil Spencer; John S. Snaith","Synthesis of 2,4-Disubstituted Piperidines via Radical Cyclization: Unexpected Enhancement in Diastereoselectivity with Tris(trimethylsilyl)silane","Journal of Organic Chemistry","2006","71","","5198","5207","10.1021/jo060495w","","","1.54178","CuKα","","0.0566","0.0421","","","0.1056","0.115","","","","","","1.029","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4026466","4.558","","6.828","","29.676","","90","","90","","90","","923.577","","298","2","298","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C16 H26 N2 O12 -","- C16 H26 N2 O12 -","- C32 H52 N4 O24 -","2","0.5","","Y. Suman Reddy; A. P. John Pal; Preeti Gupta; Alafia A. Ansari; Yashwant D. Vankar","Ceric Ammonium Nitrate-Catalyzed Azidation of 1,2-Anhydro Sugars: Application in the Synthesis of Structurally Diverse Sugar-Derived Morpholine 1,2,3-Triazoles and 1,4-Oxazin-2-ones","Journal of Organic Chemistry","2011","76","","5972","5984","10.1021/jo200260w","","","0.71073","MoKα","","0.0719","0.0534","","","0.1079","0.1341","","","","","","1.114","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4027700","7.5263","0.0006","11.7755","0.001","35.09","0.003","90","","90","","90","","3109.9","0.4","100","2","100","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C31 H10 F20 O4 -","- C31 H10 F20 O4 -","- C124 H40 F80 O16 -","4","1","","Albrecht Berkessel; Sonja S. Vormittag; Nils E. Schlörer; Jörg-M. Neudörfl","TEFDDOLs (α,α,α',α'-Tetrakis(perfluoroaryl/alkyl)-2,2'-dimethyl -1,3-dioxolane-4,5-dimethanols): Highly Fluorinated Chiral H-Bond Donors and Brønsted Acids with Distinct H-Bonding Patterns and Supramolecular Architectures","Journal of Organic Chemistry","2012","77","","10145","10157","10.1021/jo301609g","","","0.71073","MoKα","","0.0713","0.0365","","","0.0627","0.0699","","","","","","0.911","","","","has coordinates","178456","2020-10-21","18:00:00",""
"4027881","6.604","0.005","15.955","0.005","22.405","0.005","90","0.005","90","0.005","90","0.005","2361","2","293","2","293","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C23 H23 N3 O6 S -","- C23 H23 N3 O6 S -","- C92 H92 N12 O24 S4 -","4","1","","Dhananjay Kumar; Amrita Mishra; Bhuwan B. Mishra; Subrato Bhattacharya; Vinod K. Tiwari","Synthesis of Glycoconjugate Benzothiazoles via Cleavage of Benzotriazole Ring","Journal of Organic Chemistry","2013","78","","899","909","10.1021/jo3021049","","","0.71073","MoKα","","0.1595","0.0767","","","0.1703","0.2182","","","","","","1.152","","","","has coordinates","178457","2020-10-21","18:00:00",""
"4029670","6.801","0.0002","16.1651","0.0005","22.3501","0.0008","90","","90","","90","","2457.14","0.14","123","2","123","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C30 H22 Br2 O4 -","- C30 H22 Br2 O4 -","- C120 H88 Br8 O16 -","4","1","","Meyer-Eppler, Georg; Sure, Rebecca; Schneider, Andreas; Schnakenburg, Gregor; Grimme, Stefan; Lützen, Arne","Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanes.","The Journal of organic chemistry","2014","79","14","6679","6687","10.1021/jo501212t","","","0.71073","MoKα","","0.0515","0.0389","","","0.0826","0.0867","","","","","","0.996","","","","has coordinates","178475","2020-10-21","18:00:00",""
"4035490","5.97161","0.00005","24.9992","0.0002","25.2644","0.0002","90","","90","","90","","3771.61","0.05","100","1","100","1","","","","","","","","3","P 2 21 21","P 2bc 2","18","","","","- C21 H32 O4 -","- C21 H32 O4 -","- C168 H256 O32 -","8","2","","Masnyk, Marek; Butkiewicz, Aleksandra; Górecki, Marcin; Luboradzki, Roman; Paluch, Piotr; Potrzebowski, Marek J.; Frelek, Jadwiga","In Depth Analysis of Chiroptical Properties of Enones Derived from Abietic Acid.","The Journal of organic chemistry","2018","83","7","3547","3561","10.1021/acs.joc.7b02911","","","1.54184","CuKα","","0.0274","0.0266","","","0.091","0.0924","","","","","","0.873","","","","has coordinates","226942","2020-10-21","18:00:00",""
"4036036","4.641","0.00013","13.2241","0.0003","27.002","0.0007","90","","90","","90","","1657.2","0.07","293","2","293","2","","","","","","","","3","P 2 21 21","P 2bc 2","18","","","","- C22 H15 N3 -","- C22 H15 N3 -","- C88 H60 N12 -","4","1","","Yokoyama, Soichi; Nishiwaki, Nagatoshi","Fluorescence Behavior of Bis(cyanostyryl)pyrrole Derivatives Depending on the Substituent Position of Cyano Groups in Solution and in Solid State.","The Journal of organic chemistry","2019","84","3","1192","1200","10.1021/acs.joc.8b02517","","x-ray","1.54184","CuKα","","0.0434","0.041","","","0.1066","0.1091","","","","","","1.06","","","","has coordinates","227410","2020-10-21","18:00:00",""
"4037094","7.8629","0.0005","17.9726","0.0009","27.3125","0.0013","90","","90","","90","","3859.7","0.4","291","2","291.15","","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C20 H15 Br N2 O4 -","- C20 H15 Br N2 O4 -","- C160 H120 Br8 N16 O32 -","8","2","","Qiu, Shuai; Lee, Richmond; Zhu, Bo; Coote, Michelle L.; Zhao, Xiaowei; Jiang, Zhiyong","Highly Enantio- and Diastereoselective [4 + 2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides.","The Journal of organic chemistry","2016","81","17","8061","8069","10.1021/acs.joc.6b01451","","x-ray","0.71073","MoKα","","0.1584","0.0866","","","0.2205","0.264","","","","","","1.035","","","","has coordinates","255262","2020-10-21","18:00:00",""
"4085356","4.6293","0.0007","6.1725","0.0012","23.957","0.004","90","","90","","90","","684.6","0.2","298","2","298","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C15 H14 F2 N2 O -","- C15 H14 F2 N2 O -","- C30 H28 F4 N4 O2 -","2","0.5","","González-Sebastián, Lucero; Flores-Alamo, Marcos; García, Juventino J.","SelectiveN-Methylation of Aliphatic Amines with CO2and Hydrosilanes Using Nickel-Phosphine Catalysts","Organometallics","2015","34","4","763","","10.1021/om501176u","","","0.71073","MoKα","","0.1319","0.0595","","","0.1131","0.1459","","","","","","0.998","","","","has coordinates","178742","2020-10-21","18:00:00",""
"4101603","5.8887","0.0004","14.6161","0.0011","27.273","0.002","90","","90","","90","","2347.4","0.3","294","2","294","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","2-(benzo[d]oxazol-2-yl)-4-iodophenol","","- C13 H8 I N O2 -","- C13 H8 I N O2 -","- C104 H64 I8 N8 O16 -","8","2","","Rodriguez-Rodriguez, Cristina; Sanchez de Groot, Natalia; Rimola, Albert; Alvarez-Larena, Angel; Lloveras, Vega; Vidal-Gancedo, Jose; Ventura, Salvador; Vendrell, Josep; Sodupe, Mariona; Gonzalez-Duarte, Pilar","Design, Selection, and Characterization of Thioflavin-Based Intercalation Compounds with Metal Chelating Properties for Application in Alzheimer's Disease","JOURNAL OF THE AMERICAN CHEMICAL SOCIETY","2009","131","4","1436","1451","10.1021/ja806062g","","","0.71073","MoKα","","0.0977","0.0478","","","0.0802","0.0942","","","","","","0.961","","","","has coordinates","178762","2020-10-21","18:00:00",""
"4112400","7.7451","0.0005","10.4763","0.0006","15.3434","0.0006","90","","90","","90","","1244.96","0.12","298","2","298","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C13 H17 N O3 -","- C13 H17 N O3 -","- C52 H68 N4 O12 -","4","1","","Sape S. Kinderman; René de Gelder; Jan H. van Maarseveen; Hans E. Schoemaker; Henk Hiemstra; Floris P. J. T. Rutjes","Amidopalladation of Alkoxyallenes Applied in the Synthesis of an Enantiopure 1-Ethylquinolizidine Frog Alkaloid","Journal of the American Chemical Society","2004","126","","4100","4101","10.1021/ja039919j","","","0.71073","MoKα","","0.0834","0.0442","","0.0813","0.073","0.0813","","","1.058","","","1.058","","","","has coordinates","178895","2020-10-21","18:00:00",""
"4129977","8.6935","0.0001","25.5171","0.0005","32.5555","0.0007","90","","90","","90","","7221.9","0.2","100","2","100","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C54.25 H34 Cd2 N13 O15 -","- C54 H34 Cd2 N12.861 O14.722 -","- C216 H136 Cd8 N51.444 O58.888 -","4","1","","Koo, Jin Young; Yakiyama, Yumi; Lee, Gil Ryeong; Lee, Jinho; Choi, Hee Cheul; Morita, Yasushi; Kawano, Masaki","Selective Formation of Conductive Network by Radical-Induced Oxidation.","Journal of the American Chemical Society","2016","138","6","1776","1779","10.1021/jacs.5b12355","","","0.6889","synchrotron","","0.0877","0.0673","","","0.1865","0.1955","","","","","","0.977","","","","has coordinates,has disorder","240584","2020-10-21","18:00:00",""
"4312414","7.6955","0.0002","11.7717","0.0003","14.7038","0.0004","90","","90","","90","","1332","0.06","150","","150","","","","","","","","?","6","P 2 21 21","P 2bc 2","18","","","","- C10 H32 N4 O22 S4 U2 -","- C10 H32 N4 O22 S4 U2 -","- C20 H64 N8 O44 S8 U4 -","2","0.5","","Michael B. Doran; Alexander J. Norquist; Dermot O'Hare","Exploration of Composition Space in Templated Uranium Sulfates","Inorganic Chemistry","2003","42","","6989","6995","10.1021/ic034540j","","","0.71073","MoKα","","0.0316","0.0268","","0.0732","0.0675","0.0675","","","","","","0.9195","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4329651","4.0034","0.0004","16.9343","0.0014","23.2483","0.0019","90","","90","","90","","1576.1","0.2","293","","293","","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C7 H10 In3 N Se5 -","- C7 H10 In3 N Se5 -","- C28 H40 In12 N4 Se20 -","4","1","","Sarah J. Ewing; Anthony V. Powell; Paz Vaqueiro","[C7H10N][In3Se5]: A Layered Selenide with Two Indium Coordination Environments","Inorganic Chemistry","2012","51","","7404","7409","10.1021/ic300861h","","","0.71073","MoKα","","0.0851","0.0723","","0.0819","0.0753","0.0735","","","","","","1.1139","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4331248","5.84","0.003","8.328","0.008","36.821","0.014","90","","90","","90","","1791","2","293","2","293","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C18 H10 F4 I2 N2 -","- C18 H10 F4 I2 N2 -","- C72 H40 F16 I8 N8 -","4","1","","Tommy Kenny; Simon Lamare; Shawkat M. Aly; Daniel Fortin; Gessie Brisard; Pierre D. Harvey","Reduced and Oxidized Forms of the Pt-Organometallic Version of Polyaniline","Inorganic Chemistry","2012","51","","13081","13095","10.1021/ic300775n","","","0.71073","MoKα","","0.3342","0.0811","","","0.1253","0.1712","","","","","","0.812","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4332274","17.7284","0.0018","33.542","0.003","34.316","0.002","90","","90","","90","","20406","3","150","1","150","1","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C128 H288 N8 Nb20 O54 -","- C132 N8 Nb20 O57 -","- C528 N32 Nb80 O228 -","4","1","","Maekawa, Masaki; Ozawa, Yoshiki; Yagasaki, Atsushi","Icosaniobate: A New Member of the Isoniobate Family","Inorganic Chemistry","2006","45","24","9608","9609","10.1021/ic0601788","","","0.71073","MoKα","","0.064","0.0611","","","0.1758","0.178","","","","","","1.08","","","","has coordinates","179425","2020-10-21","18:00:00",""
"4334764","13.26","0.002","13.903","0.002","18.434","0.003","90","","90","","90","","3398.4","0.9","150","2","150","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C40 H40 F42 O17 Zn8 -","- C40 H40 F42 O17 Zn8 -","- C80 H80 F84 O34 Zn16 -","2","0.5","","A. L. Johnson; A. J. Kingsley; G. Kociok-Köhn; K. C. Molloy; A. L. Sudlow","Inorganic and Organozinc Fluorocarboxylates: Synthesis, Structure and Materials Chemistry","Inorganic Chemistry","2013","52","","5515","5526","10.1021/ic400420h","","","0.71073","MoKα","","0.0934","0.0748","","","0.1999","0.2114","","","","","","1.074","","","","has coordinates","179450","2020-10-21","18:00:00",""
"4349907","13.495","0.0006","13.7761","0.0005","26.8721","0.0008","90","","90","","90","","4995.8","0.3","150.01","0.1","150.01","0.1","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C31 H30 N4 O13 Zn2 -","- C31 H30 N4 O13 Zn2 -","- C124 H120 N16 O52 Zn8 -","4","1","","Liu, Xiuping; Hao, Chunlian; Li, Jing; Wang, Yutong; Hou, Yongchun; Li, Xue; Zhao, Lianming; Zhu, Houyu; Guo, Wenyue","An anionic metal‒organic framework: metathesis of zinc(ii) with copper(ii) for efficient C3/C2 hydrocarbon and organic dye separation","Inorganic Chemistry Frontiers","2018","5","11","2898","","10.1039/C8QI00773J","","x-ray","1.54184","CuKα","","0.1113","0.1064","","","0.2928","0.3008","","","","","","1.289","","","","has coordinates,has disorder","236935","2020-10-21","18:00:00",""
"4510469","6.019","0.004","7.217","0.003","26.878","0.013","90","","90","","90","","1167.6","1.1","293","2","293","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C12 H13 N O5 -","- C12 H13 N O5 -","- C48 H52 N4 O20 -","4","1","","Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio","Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives","Crystal Growth & Design","2014","14","5","2578","","10.1021/cg500264k","","","0.71073","MoKα","","0.0508","0.0487","","","0.1131","0.1154","","","","","","1.067","","","","has coordinates","179651","2020-10-21","18:00:00",""
"4514457","14.1619","0.0004","16.7951","0.0005","23.6544","0.0008","90","","90","","90","","5626.2","0.3","100","2","100","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","(Rac)-AlaNDI-Cd","","","- C107 H111 Cd4 N17 O41 -","- C107 H111 Cd4 N17 O41 -","- C214 H222 Cd8 N34 O82 -","2","0.5","","Shang, Xiaobo; Song, Inho; Lee, Jeong Hyeon; Choi, Wanuk; Ohtsu, Hiroyoshi; Jung, Gwan Yeong; Ahn, Jaeyong; Han, Myeonggeun; Koo, Jin Young; Kawano, Masaki; Kwak, Sang Kyu; Oh, Joon Hak","Heterochiral Doped Supramolecular Coordination Networks for High-Performance Optoelectronics.","ACS applied materials & interfaces","2019","11","22","20174","20182","10.1021/acsami.9b04653","","","0.71073","MoKα","","0.1587","0.1158","","","0.2272","0.2519","","","","","","1.096","","","","has coordinates,has disorder","219646","2020-10-21","18:00:00",""
"7003758","10.617","0.0001","13.005","0.0001","20.675","0.0001","90","","90","","90","","2854.68","0.04","150","2","150","2","","","","","","","","6","P 2 21 21","P 2bc 2","18","","","","- C62 H93 Cl N4 O Ru -","- C62 H90 Cl N4 O Ru -","- C124 H180 Cl2 N8 O2 Ru2 -","2","0.5","","Chantler, Victoria L.; Chatwin, Sarah L.; Jazzar, Rodolphe F. R.; Mahon, Mary F.; Saker, Olly; Whittlesey, Michael K.","Stoichiometric and catalytic reactivity of the N-heterocyclic carbene ruthenium hydride complexes [Ru(NHC)(L)(CO)HCl] and [Ru(NHC)(L)(CO)H(η2-BH4)] (L = NHC, PPh3)","Dalton Transactions","2008","","19","2603","2614","10.1039/b719373d","","","0.71073","MoKα","","0.0337","0.0305","","","0.0754","0.0775","","","","","","1.035","","","","has coordinates,has disorder","179741","2020-10-21","18:00:00",""
"7003763","10.663","0.0002","13.047","0.0003","20.84","0.0006","90","","90","","90","","2899.26","0.12","150","2","150","2","","","","","","","","6","P 2 21 21","P 2bc 2","18","","","","- C62 H92 B N4 O Ru -","- C62 H87 B N4 O Ru -","- C124 H174 B2 N8 O2 Ru2 -","2","0.5","","Chantler, Victoria L.; Chatwin, Sarah L.; Jazzar, Rodolphe F. R.; Mahon, Mary F.; Saker, Olly; Whittlesey, Michael K.","Stoichiometric and catalytic reactivity of the N-heterocyclic carbene ruthenium hydride complexes [Ru(NHC)(L)(CO)HCl] and [Ru(NHC)(L)(CO)H(η2-BH4)] (L = NHC, PPh3)","Dalton Transactions","2008","","19","2603","2614","10.1039/b719373d","","","0.71073","MoKα","","0.0587","0.0405","","","0.097","0.1059","","","","","","1.027","","","","has coordinates,has disorder","179741","2020-10-21","18:00:00",""
"7003765","10.627","0.0001","13.02","0.0001","20.753","0.0002","90","","90","","90","","2871.46","0.04","150","2","150","2","","","","","","","","6","P 2 21 21","P 2bc 2","18","","","","- C61 H87 Cl N4 O Ru -","- C61 H73 Cl N4 O Ru -","- C122 H146 Cl2 N8 O2 Ru2 -","2","0.5","","Chantler, Victoria L.; Chatwin, Sarah L.; Jazzar, Rodolphe F. R.; Mahon, Mary F.; Saker, Olly; Whittlesey, Michael K.","Stoichiometric and catalytic reactivity of the N-heterocyclic carbene ruthenium hydride complexes [Ru(NHC)(L)(CO)HCl] and [Ru(NHC)(L)(CO)H(η2-BH4)] (L = NHC, PPh3)","Dalton Transactions","2008","","19","2603","2614","10.1039/b719373d","","","0.71073","MoKα","","0.0293","0.0272","","","0.0683","0.0693","","","","","","1.05","","","","has coordinates,has disorder","179741","2020-10-21","18:00:00",""
"7010558","6.751","0.001","10.571","0.004","12.66","0.005","90","","90","","90","","903.5","0.5","293","2","293","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C18 H26 Cl2 Mo -","- C18 H26 Cl2 Mo -","- C36 H52 Cl4 Mo2 -","2","0.5","","Shin, Jun Ho; Savage, William; Murphy, Vincent J.; Bonanno, Jeffrey B.; Churchill, David G.; Parkin, Gerard","The syntheses, structures and reactivity of bis(tert-butylcyclopentadienyl)molybdenum derivatives: nitrogen alkylation of an η2-acetonitrile ligand and influence of the chalcogen on the barrier to inversion of chalcogenoether adducts","Journal of the Chemical Society, Dalton Transactions","2001","","11","1732","","10.1039/b100372k","","","0.71073","MoKα","","0.0456","0.0359","","","0.082","0.0876","","","","","","1.021","","","","has coordinates","179809","2020-10-21","18:00:00",""
"7010559","7.012","0.001","10.538","0.002","12.562","0.003","90","","90","","90","","928.2","0.3","293","2","293","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C18 H26 Br2 Mo -","- C18 H26 Br2 Mo -","- C36 H52 Br4 Mo2 -","2","0.5","","Shin, Jun Ho; Savage, William; Murphy, Vincent J.; Bonanno, Jeffrey B.; Churchill, David G.; Parkin, Gerard","The syntheses, structures and reactivity of bis(tert-butylcyclopentadienyl)molybdenum derivatives: nitrogen alkylation of an η2-acetonitrile ligand and influence of the chalcogen on the barrier to inversion of chalcogenoether adducts","Journal of the Chemical Society, Dalton Transactions","2001","","11","1732","","10.1039/b100372k","","","0.71073","MoKα","","0.044","0.0358","","","0.0843","0.1044","","","","","","1.126","","","","has coordinates","179809","2020-10-21","18:00:00",""
"7010763","8.758","0.011","17.54","0.023","18.56","0.025","90","","90","","90","","2851","6","293","2","293","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C44 H80 Mo4 N4 O18 -","- C44 H80 Mo4 N4 O18 -","- C88 H160 Mo8 N8 O36 -","2","0.5","","Susana M. O. Quintal; Helena I. S. Nogueira; Helena M. Carapuça; Vitor Félix; Michael G. B. Drew","Polynuclear molybdenum and tungsten complexes of 3-hydroxypicolinic acid and the crystal structures of (nBu4N)2[Mo4O12(picOH)2] and (nHex4N)2[Mo2O6(picOH)2]","J. Chem. Soc., Dalton Trans.","2001","","21","3196","3201","10.1039/b103348b","","","0.71073","MoKα","","0.0748","0.0481","","","0.114","0.1291","","","","","","1.129","","","","has coordinates","179811","2020-10-21","18:00:00",""
"7026142","8.67363","0.00029","9.78127","0.00029","22.7964","0.0009","90","","90","","90","","1934.03","0.12","298","","298","","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C9 N3 O11 P3 Y -","- C9 N3 O11 P3 Y -","- C36 N12 O44 P12 Y4 -","4","1","","Wharmby, Michael T.; Miller, Stuart R.; Groves, John A.; Margiolaki, Irene; Ashbrook, Sharon E.; Wright, Paul A.","Yttrium bisphosphonate STA-13: a racemic phosphonate metal organic framework with permanent microporosity.","Dalton transactions (Cambridge, England : 2003)","2010","39","28","6389","6391","10.1039/c0dt00233j","powder diffraction","x-ray","1.54056","CuKα~1~","","","","","","","","0.09876","","1.34","","","","","","","has coordinates","179967","2020-10-21","18:00:00",""
"7043028","18.42479","0.0002","35.8993","0.0007","36.7318","0.0004","90","","90","","90","","24295.8","0.6","100","2","100","2","","","","","","","","7","P 2 21 21","P 2bc 2","18","","","","- C250 H325 Cu8 I8 N39 Ni4 O28 -","- C184 H176 Cu8 I8 N16 Ni4 O8 -","- C736 H704 Cu32 I32 N64 Ni16 O32 -","4","1","","Jiang, Huanfeng; jiawei, Li; Ren, Yanwei; Qi, Chaorong","A Chiral Salen-based MOF Catalytic Material with highly thermal, aqueous and chemical stabilities","Dalton Trans.","2017","","","","","10.1039/C7DT01116D","","","1.54184","CuKα","","0.1346","0.1242","","","0.3141","0.3234","","","","","","1.063","","","","has coordinates","196779","2020-10-21","18:00:00",""
"7050682","9.166","0.012","13.014","0.017","17.57","0.02","90","","90","","90","","2096","5","293","2","293","2","","","","","","","","7","P 2 21 21","P 2bc 2","18","","","","- C20 H18 B Cu F4 N2 O2 -","- C20 H14 B Cu F4 N2 O1.99 -","- C80 H56 B4 Cu4 F16 N8 O7.96 -","4","1","","Naskar, Jnan P.; Chowdhury, Shubhamoy; Drew, Michael G. B.; Datta, Dipankar","Chemistry of the copper(I)‒water bond. Some new observations","New Journal of Chemistry","2002","26","1","170","","10.1039/b105443k","","","0.71073","MoKα","","0.1221","0.0726","","","0.1863","0.2103","","","","","","0.967","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7050767","8.545","0.012","12.001","0.016","14.002","0.02","90","","90","","90","","1436","3","293","2","293","2","","","","","","","","8","P 2 21 21","P 2bc 2","18","","","","- C20 H32 Cl2 F6 N4 O4 P Ru -","- C10 H16 Cl F3 N2 O2 P0.5 Ru0.5 -","- C40 H64 Cl4 F12 N8 O8 P2 Ru2 -","4","1","","Pal, Pankaj K.; Drew, Michael G. B.; Datta, Dipankar","Two simple precursor 2,2'-bisoxazoline complexes of ruthenium","New Journal of Chemistry","2002","26","1","24","","10.1039/b109294b","","","0.71073","MoKα","","0.0479","0.0354","","","0.078","0.0832","","","","","","1.037","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7054097","5.2025","0.0003","17.5718","0.0014","20.0241","0.0013","90","","90","","90","","1830.5","0.2","120","2","120","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C39 H42 N2 O12 -","- C39 H42 N2 O12 -","- C78 H84 N4 O24 -","2","0.5","","Baghel, Garima Singh; Chinta, Jugun Prakash; Rao, Chebrolu P.","Synthesis, characterization of the amido-conjugates of 1,1′-methylene-bis(2-naphthol) and recognition of Cu2+ in aqueous acetonitrile","New Journal of Chemistry","2012","36","11","2397","","10.1039/c2nj40409e","","","0.71073","MoKα","","0.0669","0.0446","","","0.0883","0.0959","","","","","","0.993","","","","has coordinates","180094","2020-10-21","18:00:00",""
"7102605","9.5577","0.0009","10.48","0.0012","15.639","0.002","90","","90","","90","","1566.5","0.3","293","2","293","2","","","","","","","","7","P 2 21 21","P 2bc 2","18","Copper(BCDC)Hexafluorophosphate.Tetrahydrofuran","Copper(BCDC)Hexafluorophosphate.Tetrahydrofuran","","- C14 H18 Cu0.5 F3 N2 O P0.5 -","- C14 H18 Cu0.5 F3 N2 O P0.5 -","- C56 H72 Cu2 F12 N8 O4 P2 -","4","1","","Anthony, S Philip; Radhakrishnan, T P","Helical and network coordination polymers based on a novel C2-symmetric ligand : SHG enhancement through specific metal coordination.","Chemical communications (Cambridge, England)","2004","","9","1058","1059","10.1039/b316931f","","","0.71073","MoKα","","0.1522","0.0653","","","0.1464","0.2112","","","","","","1.155","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7103030","8.346","0.002","11.116","0.003","21.206","0.005","90","","90","","90","","1967.2","0.8","113","2","","","","","","","","","","8","P 2 21 21","P 2bc 2","18","","","","- C34 H40 Cl Eu F6 N8 O6 S2 -","- C34 H40 Cl Eu F6 N8 O6 S2 -","- C68 H80 Cl2 Eu2 F12 N16 O12 S4 -","2","0.5","","Wada, Atsushi; Watanabe, Masayuki; Yamanoi, Yoshinori; Nishihara, Hiroshi","Modification of the luminescence spectra of chloro(tetrapyridylcyclotetramine)europium complexes by fine tuning of the Eu-Cl distance with outer-sphere counterions in the solid state, in a polymer matrix and in solution.","Chemical communications (Cambridge, England)","2008","","14","1671","1673","10.1039/b716987f","","","0.7107","MoKα","","","0.0547","","","","0.1361","","","","","","1.106","","","","has coordinates","180132","2020-10-21","18:00:00",""
"7103032","7.8902","0.0005","11.1217","0.0007","20.804","0.002","90","","90","","90","","1825.6","0.2","113","2","","","","","","","","","","7","P 2 21 21","P 2bc 2","18","","","","- C32 H40 Cl Eu F12 N8 P2 -","- C32 H40 Cl Eu F12 N8 P2 -","- C64 H80 Cl2 Eu2 F24 N16 P4 -","2","0.5","","Wada, Atsushi; Watanabe, Masayuki; Yamanoi, Yoshinori; Nishihara, Hiroshi","Modification of the luminescence spectra of chloro(tetrapyridylcyclotetramine)europium complexes by fine tuning of the Eu-Cl distance with outer-sphere counterions in the solid state, in a polymer matrix and in solution.","Chemical communications (Cambridge, England)","2008","","14","1671","1673","10.1039/b716987f","","","0.71069","MoKα","","","0.0591","","","","0.1528","","","","","","1.085","","","","has coordinates","180132","2020-10-21","18:00:00",""
"7104397","8.2081","0.0003","14.5003","0.0005","18.7227","0.0007","90","","90","","90","","2228.37","0.14","120","","120","","","","","","","","","7","P 2 21 21","P 2bc 2","18","","","","- C44 H36 F6 N8 O6 S2 Zn -","- C44 H36 F6 N8 O6 S2 Zn -","- C88 H72 F12 N16 O12 S4 Zn2 -","2","0.5","","Dumitru, Florina; Legrand, Yves-Marie; Van der Lee, Arie; Barboiu, Mihail","Constitutional self-sorting of homochiral supramolecular helical single crystals from achiral components.","Chemical communications (Cambridge, England)","2009","34","19","2667","2669","10.1039/b822619a","","","0.71073","MoKα","","0.0506","0.0362","","0.0387","0.0363","0.0363","","","","","","1.116","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7104401","8.0917","0.0001","14.7056","0.0002","19.4187","0.0003","90","","90","","90","","2310.7","0.06","175","","173","","","","","","","","","7","P 2 21 21","P 2bc 2","18","","","","- C44 H32 F10 N8 O6 S2 Zn -","- C44 H32 F10 N8 O6 S2 Zn -","- C88 H64 F20 N16 O12 S4 Zn2 -","2","0.5","","Dumitru, Florina; Legrand, Yves-Marie; Van der Lee, Arie; Barboiu, Mihail","Constitutional self-sorting of homochiral supramolecular helical single crystals from achiral components.","Chemical communications (Cambridge, England)","2009","34","19","2667","2669","10.1039/b822619a","","","0.71073","MoKα","","0.0401","0.0288","","0.0387","0.035","0.035","","","","","","0.9201","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7105837","9.1483","0.0004","21.8882","0.0009","29.7527","0.0009","90","","90","","90","","5957.7","0.4","120","","120","","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C68 H88 Co N4 O5.5 -","- C60 H72 Co N4 O3.5 -","- C240 H288 Co4 N16 O14 -","4","1","","Lena Arnold; Hassan Norouzi-Arasi; Manfred Wagner; Volker Enkelmann; Klaus Mullen","A Porphyrin-Related Macrocycle from Carbazole and Pyridine Building Blocks: Synthesis and Metal Coordination","Chem.Commun.","2011","47","","970","","10.1039/c0cc03052j","","","0.71073","MoKα","","0.0826","0.0625","","0.2536","0.063","0.063","","","","","","0.9431","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7105838","8.9009","0.0003","22.2751","0.0009","29.7836","0.0009","90","","90","","90","","5905.1","0.4","120","","120","","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C68 H88 N4 O4.5 -","- C64 H80 N4 O3.5 -","- C256 H320 N16 O14 -","4","1","","Lena Arnold; Hassan Norouzi-Arasi; Manfred Wagner; Volker Enkelmann; Klaus Mullen","A Porphyrin-Related Macrocycle from Carbazole and Pyridine Building Blocks: Synthesis and Metal Coordination","Chem.Commun.","2011","47","","970","","10.1039/c0cc03052j","","","0.71073","MoKα","","0.0866","0.0532","","0.2512","0.0578","0.0578","","","","","","0.8998","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7111824","10.6105","0.0002","13.0106","0.0002","20.7461","0.0004","90","","90","","90","","2863.98","0.09","150","2","150","2","","","","","","","synthesis","6","P 2 21 21","P 2bc 2","18","","","","- C58 H82 I2 N4 O Pt -","- C58 H82 I2 N4 O Pt -","- C116 H164 I4 N8 O2 Pt2 -","2","0.5","","Orestes Rivada-Wheelaghan; Manuel A. Ortuno; Sergio E. Garcia-Garrido; Josefina Diez; Pablo J. Alonso; Agusti Lledos; Salvador Conejero","A stable, mononuclear, cationic Pt(III) complex stabilised by bulky N-heterocyclic carbenes","Chem.Commun.","2014","50","","1299","","10.1039/c3cc48553f","","","1.5418","CuKα","","0.0645","0.0537","","","0.1366","0.1516","","","","","","1.026","","","","has coordinates","180232","2020-10-21","18:00:00",""
"7117074","8.52016","0.00018","31.2866","0.0008","13.2813","0.0003","90","","90","","90","","3540.35","0.14","99.8","0.2","99.8","0.2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C21 H45 Cu3 I6 N3 -","- C21 H45 Cu3 I6 N3 -","- C84 H180 Cu12 I24 N12 -","4","1","","Shi-Li Li; Fu-Qiang Zhang; Xian-Ming Zhang","An organic-ligand-free thermochromic luminescent cuprous iodide trinuclear cluster: evidence for cluster centered emission and configuration distortion with temperature","Chem.Commun.","2015","51","","8062","","10.1039/C5cc01154J","","","0.71073","MoKα","","0.032","0.0299","","","0.06","0.0611","","","","","","1.108","","","","has coordinates,has disorder","180284","2020-10-21","18:00:00",""
"7117075","8.5342","0.0004","31.3102","0.0012","13.3245","0.0005","90","","90","","90","","3560.4","0.3","152","20","152","20","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C18 H42 Cu3 I6 N3 -","- C21 H45 Cu3 I6 N3 -","- C84 H180 Cu12 I24 N12 -","4","1","","Shi-Li Li; Fu-Qiang Zhang; Xian-Ming Zhang","An organic-ligand-free thermochromic luminescent cuprous iodide trinuclear cluster: evidence for cluster centered emission and configuration distortion with temperature","Chem.Commun.","2015","51","","8062","","10.1039/C5cc01154J","","","0.7107","MoKα","","0.0367","0.0332","","","0.0686","0.0706","","","","","","1.108","","","","has coordinates,has disorder","180284","2020-10-21","18:00:00",""
"7117076","8.5719","0.0008","13.4018","0.0007","31.305","0.003","90","","90","","90","","3596.3","0.5","200.2","0.3","200.2","0.3","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C21 H45 Cu3.01 I6 N3 -","- C21 H45 Cu3.0109 I6 N3 -","- C84 H180 Cu12.0436 I24 N12 -","4","1","","Shi-Li Li; Fu-Qiang Zhang; Xian-Ming Zhang","An organic-ligand-free thermochromic luminescent cuprous iodide trinuclear cluster: evidence for cluster centered emission and configuration distortion with temperature","Chem.Commun.","2015","51","","8062","","10.1039/C5cc01154J","","","0.71073","MoKα","","0.0368","0.0295","","","0.0543","0.057","","","","","","1.032","","","","has coordinates,has disorder","180284","2020-10-21","18:00:00",""
"7117077","8.6","0.0005","31.212","0.002","13.5728","0.0008","90","","90","","90","","3643.3","0.4","253.2","0.2","253.2","0.2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C21 H45 Cu3 I6 N3 -","- C21 H45 Cu3 I6 N3 -","- C84 H180 Cu12 I24 N12 -","4","1","","Shi-Li Li; Fu-Qiang Zhang; Xian-Ming Zhang","An organic-ligand-free thermochromic luminescent cuprous iodide trinuclear cluster: evidence for cluster centered emission and configuration distortion with temperature","Chem.Commun.","2015","51","","8062","","10.1039/C5cc01154J","","x-ray","0.71073","MoKα","","0.0597","0.045","","","0.0864","0.0934","","","","","","1.073","","","","has coordinates,has disorder","180284","2020-10-21","18:00:00",""
"7117078","8.6034","0.0003","13.5945","0.0006","31.256","0.0014","90","","90","","90","","3655.7","0.3","298","2","298","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C21 H45 Cu2.99 I6 N3 -","- C21 H45 Cu2.99 I6 N3 -","- C84 H180 Cu11.96 I24 N12 -","4","1","","Shi-Li Li; Fu-Qiang Zhang; Xian-Ming Zhang","An organic-ligand-free thermochromic luminescent cuprous iodide trinuclear cluster: evidence for cluster centered emission and configuration distortion with temperature","Chem.Commun.","2015","51","","8062","","10.1039/C5cc01154J","","x-ray","0.71073","MoKα","","0.0685","0.0498","","","0.1003","0.1112","","","","","","1.033","","","","has coordinates,has disorder","180284","2020-10-21","18:00:00",""
"7117079","8.6312","0.0005","13.6767","0.0008","31.2048","0.0019","90","","90","","90","","3683.6","0.4","373.2","0.4","373.2","0.4","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C21 H45 Cu3.01 I6 N3 -","- C21 H45 Cu3.00986 I6 N3 -","- C84 H180 Cu12.0394 I24 N12 -","4","1","","Shi-Li Li; Fu-Qiang Zhang; Xian-Ming Zhang","An organic-ligand-free thermochromic luminescent cuprous iodide trinuclear cluster: evidence for cluster centered emission and configuration distortion with temperature","Chem.Commun.","2015","51","","8062","","10.1039/C5cc01154J","","x-ray","0.71","MoKα","","0.1027","0.0633","","","0.12","0.1444","","","","","","1.041","","","","has coordinates,has disorder","180284","2020-10-21","18:00:00",""
"7131727","7.9087","0.0002","8.9042","0.0003","24.2405","0.0008","90","","90","","90","","1707.03","0.09","199.99","0.1","199.99","0.1","","","","","","","","6","P 2 21 21","P 2bc 2","18","","","","- C6 H14 Br4 F6 N2 Pb -","- C6 H14 Br4 F6 N2 Pb -","- C24 H56 Br16 F24 N8 Pb4 -","4","1","","Ru, Hua-Yang; Wang, Zhao-Yang; Liu, Hua-Li; Zang, Shuang-Quan","Regulating structural asymmetry <i>via</i> fluorination engineering in hybrid lead bromide perovskites.","Chemical communications (Cambridge, England)","2023","59","52","8111","8114","10.1039/d3cc02098c","","x-ray","1.54184","CuKα","","0.0622","0.0592","","","0.1555","0.1587","","","","","","1.03","","","","has coordinates","284839","2023-07-05","08:48:37",""
"7152961","6.4489","0.0002","9.7481","0.0003","36.086","0.001","90","","90","","90","","2268.53","0.12","150","2","150","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C20 H26.5 F3 N3 O5.25 -","- C20 H26.5 F3 N3 O5.25 -","- C80 H106 F12 N12 O21 -","4","1","","Chaubet, Guilhem; Coursindel, Thibault; Morelli, Xavier; Betzi, Stéphane; Roche, Philippe; Guari, Yannick; Lebrun, Aurélien; Toupet, Loïc; Collette, Yves; Parrot, Isabelle; Martinez, Jean","Stereoselective synthesis of original spirolactams displaying promising folded structures.","Organic & biomolecular chemistry","2013","11","28","4719","4726","10.1039/c3ob40643a","","","0.71073","MoKα","","0.0714","0.0395","","","0.0808","0.0862","","","","","","0.829","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7153106","6.1713","0.0001","12.5187","0.0003","19.7716","0.0005","90","","90","","90","","1527.49","0.06","150","","150","","","","","","","","total synthesis","4","P 2 21 21","P 2bc 2","18","","","","- C13 H18 N3 O6 -","- C13 H18 N3 O6 -","- C52 H72 N12 O24 -","4","1","","Glawar, Andreas F. G.; Jenkinson, Sarah F.; Newberry, Scott J.; Thompson, Amber L.; Nakagawa, Shinpei; Yoshihara, Akihide; Akimitsu, Kazuya; Izumori, Ken; Butters, Terry D.; Kato, Atsushi; Fleet, George W. J.","An approach to 8 stereoisomers of homonojirimycin from d-glucose via kinetic & thermodynamic azido-γ-lactones.","Organic & biomolecular chemistry","2013","11","40","6886","6899","10.1039/c3ob41334a","","","0.71073","MoKα","","0.0579","0.0395","","0.1036","0.0853","0.1036","","","","","","0.9854","","","","has coordinates,has disorder","180317","2020-10-21","18:00:00",""
"7153734","10.7026","0.0007","15.0868","0.0009","16.8872","0.0008","90","","90","","90","","2726.7","0.3","150","","150","","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C31 H35 N O2 -","- C31 H35 N O2 -","- C124 H140 N4 O8 -","4","1","","Davies, Stephen G.; Fletcher, Ai M.; Lee, James A.; Roberts, Paul M.; Souleymanou, Myriam Y.; Thomson, James E.; Zammit, Charlotte M.","Diastereoselective Ireland-Claisen rearrangements of substituted allyl β-amino esters: applications in the asymmetric synthesis of C(5)-substituted transpentacins.","Organic & biomolecular chemistry","2014","12","17","2702","2728","10.1039/c4ob00274a","","","1.5418","CuKα","","0.0794","0.074","","0.2054","0.1998","0.2054","","","","","","0.9966","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7155878","5.7189","0.0011","12.5306","0.0017","26.957","0.003","90","","90","","90","","1931.8","0.5","296","2","296","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C23 H24 N2 O2 -","- C23 H24 N2 O2 -","- C92 H96 N8 O8 -","4","1","","Pan, Subhas Chandra; Maity, Rajendra","Enantioselective Aminocatalytic Synthesis of Tetrahydropyrano [2,3-c]Pyrazoles via Domino Michael-Hemiacetalization Reaction with Alkylidene Pyrazolones","Org. Biomol. Chem.","2017","","","","","10.1039/C7OB02170D","","","0.71073","MoKα","","0.2183","0.1268","","","0.227","0.3032","","","","","","1.149","","","","has coordinates","200880","2020-10-21","18:00:00",""
"7216932","9.054","0.003","10.761","0.003","18.539","0.003","90","0.03","90","0.03","90","0.03","1806.3","0.8","133","2","133","2","","","","","","","","3","P 2 21 21","P 2bc 2","18","","","","- C25 H18 O2 -","- C25 H18 O2 -","- C100 H72 O8 -","4","1","","Apel, Sylke; Nitsche, Silke; Beketov, Kayrat; Seichter, Wilhelm; Seidel, J.; Weber, Edwin","4,4′-(Fluorene-9,9-diyl)diphenol: a new versatile building block for clathrate type and macrocyclic host‒guest inclusion","Journal of the Chemical Society, Perkin Transactions 2","2001","","7","1212","","10.1039/b008451o","","","1.5418","CuKα","","0.0621","0.0494","","0.1376","0.1241","","","","1.034","1.064","1.064","","","","","has coordinates","180500","2020-10-21","18:00:00",""
"7218476","11.5706","0.0004","15.5144","0.0005","16.0571","0.0006","90","","90","","90","","2882.42","0.17","150","2","150","2","","","","","","","","6","P 2 21 21","P 2bc 2","18","","6,6'-(((2R,3R)-butane-2,3-diyl)bis(oxy)) bis(1,2,4,5-tetrafluoro-3-iodobenzene), triethylsulfonium iodide","","- C22 H23 F8 I3 O2 S -","- C22 H23 F8 I3 O2 S -","- C88 H92 F32 I12 O8 S4 -","4","1","","Lieffrig, Julien; Niassy, Arnode G.; Jeannin, Olivier; Fourmigué, Marc","Halogen-bonded halide networks from chiral neutral spacers","CrystEngComm","2015","17","1","50","","10.1039/C4CE01935K","","x-ray","0.71073","MoKα","","0.0724","0.0518","","","0.1416","0.1641","","","","","","1.134","","","","has coordinates,has disorder","180515","2020-10-21","18:00:00",""
"7231969","6.54127","0.00008","12.05549","0.00014","19.2527","0.0002","90","","90","","90","","1518.23","0.03","150","0.1","150","0.1","","","","","","","","3","P 2 21 21","P 2bc 2","18","","Estradiol Hemihydrate","","- C18 H25 O2.5 -","- C18 H25 O2.5 -","- C72 H100 O10 -","4","1","","Stevenson, Erin L.; Lancaster, Robert W.; Buanz, Asma B. M.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L.","The solid state forms of the sex hormone 17-β-estradiol","CrystEngComm","2019","21","13","2154","","10.1039/C8CE01874J","","x-ray","1.54184","CuKα","","0.0374","0.0372","","","0.1007","0.101","","","","","","1.062","","","","has coordinates","223638","2020-10-21","18:00:00",""
"7232430","5.01883","0.00014","16.5007","0.0005","25.5451","0.0007","90","","90","","90","","2115.5","0.1","293","2","293","2","","","","","","","","4","P 2 21 21","P 2bc 2","18","","","","- C22 H31 N5 O2 -","- C22 H31 N5 O2 -","- C88 H124 N20 O8 -","4","1","","Gorla, Lingaraju; Martí-Centelles, Vicente; Altava, Belén; Burguete, M. Isabel; Luis, Santiago V.","The role of the side chain in the conformational and self-assembly patterns of C2-symmetric Val and Phe pseudopeptidic derivatives","CrystEngComm","2019","21","14","2398","","10.1039/C8CE02088D","","x-ray","1.54184","CuKα","","0.0451","0.0404","","","0.1084","0.1119","","","","","","1.036","","","","has coordinates","223650","2020-10-21","18:00:00",""
"7237019","8.8257","0.0008","13.4735","0.0012","17.207","0.0016","90","","90","","90","","2046.1","0.3","123","2","123","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","","","- C18 H16 Br2 Fe N10 -","- C18 H16 Br2 Fe N10 -","- C72 H64 Br8 Fe4 N40 -","4","1","","Hang, Hao; Fei, Bin; Chen, Xiu Qin; Tong, Ming Liang; Ksenofontov, Vadim; Gural'skiy, Il’ya A.; Bao, Xin","Multiple spin phases in a switchable Fe(ii) complex: polymorphism and symmetry breaking effects","Journal of Materials Chemistry C","2018","6","13","3352","","10.1039/C7TC05111E","","","0.71076","MoKα","","0.0641","0.0345","","","0.0601","0.0687","","","","","","1.018","","","","has coordinates","236719","2020-10-21","18:00:00",""
"7237351","7.376","0.003","11.388","0.003","31.773","0.017","90","","90","","90","","2668.9","1.9","295","2","295","2","","","","","","","","5","P 2 21 21","P 2bc 2","18","","(S,S)-tert-Butyl N-(3-formamido-1,2-dicarba-closo-dodecaboran-1-yl)acetylphenylalaninate","","- C18 H32 B10 N2 O4 -","- C18 H32 B10 N2 O4 -","- C72 H128 B40 N8 O16 -","4","1","","Gruzdev, Dmitry A.; Nuraeva, Alla S.; Slepukhin, Pavel A.; Levit, Galina L.; Zelenovskiy, Pavel S.; Shur, Vladimir Ya.; Krasnov, Victor P.","Piezoactive amino acid derivatives containing fragments of planar-chiral ortho-carboranes","Journal of Materials Chemistry C","2018","6","32","8638","","10.1039/C8TC02266F","","","1.54184","CuKα","","0.0895","0.0396","","","0.0734","0.0775","","","","","","1.0372","","","","has coordinates","237620","2020-10-21","18:00:00",""
"9004408","12.297","","14.66","","7.245","","90","","90","","90","","1306.08","","","","","","","","","","","","Mont Saint-Hilaire, Quebec, Canada","11","P 2 21 21","P 2bc 2","18","","","Phosinaite-(Ce)","- Ca1.98 Ce0.49 La0.32 Mn0.16 Na12.72 Nd0.07 O28 P4 Pr0.02 Si4 Th0.09 -","- Ca1.98 Ce0.49 La0.32 Mn0.16 Na12.72 Nd0.07 O28 P4 Pr0.02 Si4 Th0.09 -","- Ca3.96 Ce0.98 La0.64 Mn0.32 Na25.44 Nd0.14 O56 P8 Pr0.04 Si8 Th0.18 -","2","0.5","","McDonald, A. M.; Chao, G. Y.","Phosinaite-(Ce) from Mont Saint-Hilaire, Quebec: New data and structure refinement Locality: Mont Saint-Hilaire, Quebec, Canada","The Canadian Mineralogist","1996","34","","107","114","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:41",""