# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-17T11:33:59+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 31' 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
"1007083","7.712","0.003","7.712","0.003","14.644","0.008","90","","90","","120","","754.3","","","","","","","","","","","","","5","P 31","P 31","144","","Dipotassium hydrogenbis(chromato)arsenate","","- As Cr2 H K2 O10 -","- As Cr2 H K2 O10 -","- As3 Cr6 H3 K6 O30 -","3","1","","Averbuch-Pouchot, M T; Durif, A; Guitel, J C","Structure de l'Hydrogenobis(chromato)arsenate de Potassium K~2~ H Cr~2~ As O~10~ et Donnees Cristallographiques sur K~2~ H Cr~2~ P O~10~","Acta Crystallographica B (24,1968-38,1982)","1978","34","","3725","3727","10.1107/S0567740878011978","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501929","15.7461","0.0003","15.7461","0.0003","11.9364","0.0002","90","","90","","120","","2563.01","0.08","193","2","193","2","","","","","","","","4","P 31","P 31","144","","(R)-5,5'-Bis(diphenylphosphinoyl)-1,3,6,8,1',3',6',8'-octahydro- [4,4']bi[2,7-dioxaasindacenyl]","","- C44 H36 O6 P2 -","- C44 H36 O6 P2 -","- C132 H108 O18 P6 -","3","1","","Mori, Fumiya; Fukawa, Naohiro; Noguchi, Keiichi; Tanaka, Ken","Asymmetric synthesis of axially chiral biaryl diphosphine ligands by rhodium-catalyzed enantioselective intramolecular double [2 + 2 + 2] cycloaddition.","Organic letters","2011","13","3","362","365","10.1021/ol102927y","","","1.54187","CuKα","","0.0312","0.0306","","","0.0821","0.0826","","","","","","1.046","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503120","21.328","0.003","21.328","0.003","29.108","0.006","90","","90","","120","","11467","3","293","2","293","2","","","","","","","synthesis","4","P 31","P 31","144","","Boc-(Leu-Leu-Ac5c[OMe])2-OMe","","- C44 H78 N6 O11 -","- C44 H78 N6 O11 -","- C396 H702 N54 O99 -","9","3","","Nagano, Masanobu; Doi, Mitsunobu; Kurihara, Masaaki; Suemune, Hiroshi; Tanaka, Masakazu","Stabilized alpha-helix-catalyzed enantioselective epoxidation of alpha,beta-unsaturated ketones.","Organic letters","2010","12","15","3564","3566","10.1021/ol101435w","","","0.71073","MoKα","","0.1047","0.0951","","","0.2649","0.2788","","","","","","1.059","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1503244","13.1062","0.0013","13.1062","0.0013","23.513","0.005","90","","90","","120","","3497.8","0.9","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C48 H52 Br2 N2 O12 -","- C48 H52 Br2 N2 O12 -","- C144 H156 Br6 N6 O36 -","3","1","","Hong, Bor-Cherng; Dange, Nitin S.; Hsu, Che-Sheng; Liao, Ju-Hsiou","Sequential organocatalytic Stetter and Michael-Aldol condensation reaction: asymmetric synthesis of fully substituted cyclopentenes via a [1 + 2 + 2] annulation strategy.","Organic letters","2010","12","21","4812","4815","10.1021/ol101969t","","","0.71073","MoKα","","0.0266","0.0258","","","0.0614","0.0618","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503336","9.5081","0.0007","9.5081","0.0007","17.135","0.002","90","","90","","120","","1341.5","0.2","173","2","173","2","","","","","","","","5","P 31","P 31","144","10127a","","","- C21 H18 Br N O2 -","- C21 H18 Br N O2 -","- C63 H54 Br3 N3 O6 -","3","1","","Hayashi, Ryuji; Walton, Mary C.; Hsung, Richard P.; Schwab, John H.; Yu, Xueliang","Stereoselective 6π-electron electrocyclic ring closures of 2-halo-amidotrienes via a remote 1,6-asymmetric induction.","Organic letters","2010","12","24","5768","5771","10.1021/ol102693e","","","0.71073","MoKα","","0.0581","0.0389","","","0.0869","0.0941","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503439","14.961","0.005","14.961","0.005","25.968","0.005","90","0.005","90","0.005","120","0.005","5034","3","291","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C35 H27 Cl2 N O5 -","- C35 H27 Cl2 N O5 -","- C210 H162 Cl12 N6 O30 -","6","2","","Wei, Qiang; Gong, Liu-Zhu","Organocatalytic asymmetric formal [4 + 2] cycloaddition for the synthesis of spiro[4-cyclohexanone-1,3'-oxindoline] derivatives in high optical purity.","Organic letters","2010","12","5","1008","1011","10.1021/ol100020v","","","0.71073","MoKα","","0.1046","0.0785","","","0.2167","0.2259","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503836","13.4765","0.0001","13.4765","0.0001","10.5602","0.0002","90","","90","","120","","1660.95","0.04","193","2","193","2","","","","","","","chemical synthesis","4","P 31","P 31","144","RJ-001-X","(<i>R</i>)-2,2-Dibenzylcyclopentyl 3,5-dibromobenzoate","","- C26 H24 Br2 O2 -","- C26 H24 Br2 O2 -","- C78 H72 Br6 O6 -","3","1","","Chein, Rong-Jie; Yeung, Ying-Yeung; Corey, E. J.","Highly enantioselective oxazaborolidine-catalyzed reduction of 1,3-dicarbonyl compounds: role of the additive diethylaniline.","Organic letters","2009","11","7","1611","1614","10.1021/ol900258f","","","0.71073","MoKα","","0.0481","0.031","","","0.0635","0.0689","","","","","","1.01","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1503921","9.7337","0.0007","9.7337","0.0007","32.624","0.005","90","","90","","120","","2676.8","0.5","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C21 H22 N O1.5 S -","- C21 H22 N O1.5 S -","- C126 H132 N6 O9 S6 -","6","2","","Clayden, Jonathan; Fletcher, Stephen P.; Rowbottom, S. J. M.; Helliwell, Madeleine","Conformational preferences of a polar biaryl: a phase- and enantiomeric purity-dependent molecular hinge.","Organic letters","2009","11","11","2313","2316","10.1021/ol9006635","","","0.71073","MoKα","","0.0625","0.0467","","","0.0768","0.0803","","","","","","0.869","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1504481","23.562","0.003","23.562","0.003","16.129","0.003","90","","90","","120","","7755","2","100","2","100","2","","","","","","","","4","P 31","P 31","144","","","","- C44 H38 N2 O3 -","- C44 H38 N2 O3 -","- C396 H342 N18 O27 -","9","3","","Gerstenberger, Brian S.; Lin, Jinzhen; Mimieux, Yvette S.; Brown, Lauren E.; Oliver, Allen G.; Konopelski, Joseph P.","Structural characterization of an enantiomerically pure amino acid imidazolide and direct formation of the beta-lactam nucleus from an alpha-amino acid.","Organic letters","2008","10","3","369","372","10.1021/ol7025922","","","1.5418","CuKα","","0.0544","0.0385","","","0.05","0.0548","","","","","","0.814","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506359","15.6681","0.0003","15.6681","0.0003","17.4559","0.0007","90","","90","","120","","3711.12","0.18","154","2","154","2","","","","","","","","4","P 31","P 31","144","Doxoform","","","- C57 H58 N2 O22 -","- C57 H58 N2 O22 -","- C171 H174 N6 O66 -","3","1","","Post, Glen C.; Barthel, Benjamin L.; Burkhart, David J.; Hagadorn, John R.; Koch, Tad H.","Doxazolidine, a proposed active metabolite of doxorubicin that cross-links DNA.","Journal of medicinal chemistry","2005","48","24","7648","7657","10.1021/jm050678v","","","0.71073","MoKα","","0.1732","0.1071","","","0.2781","0.3144","","","","","","1.025","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506680","14.9601","0.001","14.9602","0.001","12.7394","0.001","90","","90","","120","","2469.2","0.3","173","2","173","2","","","","","","","","4","P 31","P 31","144","compound11","compound11","","- C33 H55 N O4 -","- C33 H55 N O4 -","- C99 H165 N3 O12 -","3","1","","Avenoza, Alberto; Busto, Jesús H; Canal, Noelia; Peregrina, Jesús M; Pérez-Fernández, Marta","Selective Michael-aldol reaction by use of sterically hindered aluminum aryloxides as Lewis acids: an easy approach to cyclobutane amino acids.","Organic letters","2005","7","16","3597","3600","10.1021/ol0514707","","","0.71073","MoKα","","0.1616","0.1412","","","0.352","0.3694","","","","","","1.073","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1511021","6.841","","6.841","","6.702","","90","","90","","120","","271.628","","","","","","","","","","","","","5","P 31","P 31","144","","(Ce0.5 La0.5) (B O (Si O4))","","- B Ce0.5 La0.5 O5 Si -","- B Ce0.5 La0.5 O5 Si -","- B3 Ce1.5 La1.5 O15 Si3 -","3","1","","MacDonald, D.J.; Burns, P.C.; della Ventura, G.; Parodi, G.C.; Hawthorne, F.C.","The crystal structure of stillwellite","Canadian Mineralogist","1993","31","","147","152","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511028","6.85","","6.85","","6.7","","90","","90","","120","","272.262","","","","","","","","","","","","","4","P 31","P 31","144","","Ce B O (Si O4)","","- B Ce O5 Si -","- B Ce O5 Si -","- B3 Ce3 O15 Si3 -","3","1","","Voronkov, A.A.; Pyatenko, Yu.A.","X-ray diffraction study of the atomic structure of stillwellite Ce B O (Si O4)","Kristallografiya","1967","12","","258","265","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511171","7.02","","7.02","","6.879","","90","","90","","120","","293.583","","","","","","","","","","","","","4","P 31","P 31","144","","La (B Ge O5)","","- B Ge La O5 -","- B Ge La O5 -","- B3 Ge3 La3 O15 -","3","1","","Butashin, A.V.; Mill', B.V.; Kaminskii, A.A.; Belokoneva, E.L.","Growth, structure and spectroscopy of lanthanum borogermanate crystals La B Ge O5","Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy","1990","26","","1105","1107","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511175","6.9436","","6.9436","","6.8688","","90","","90","","120","","286.801","","","","","","","","","","","","","4","P 31","P 31","144","","Pr B (Ge O5)","","- B Ge O5 Pr -","- B Ge O5 Pr -","- B3 Ge3 O15 Pr3 -","3","1","","David, W.I.F.; Forsyth, J.B.; Belokoneva, E.L.; Knight, K.S.","Structures and phase transitions of Pr B Ge O5 in the temperature range 20 - 800 C","Journal of Physics: Condensed Matter","1998","10","","9975","9989","10.1088/0953-8984/10/44/006","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511176","12.0202","","12.0202","","6.7999","","90","","90","","120","","850.857","","","","","","","","","","","","","4","P 31","P 31","144","","Pr B (Ge O5)","","- B Ge O5 Pr -","- B Ge O5 Pr -","- B9 Ge9 O45 Pr9 -","9","3","","Knight, K.S.; Belokoneva, E.L.; David, W.I.F.; Forsyth, J.B.","Structures and phase transitions of Pr B Ge O5 in the temperature range 20 - 800 C","Journal of Physics: Condensed Matter","1998","10","","9975","9989","10.1088/0953-8984/10/44/006","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511205","6.815","","6.815","","6.758","","90","","90","","120","","271.819","","","","","","","","","","","","","4","P 31","P 31","144","","La B O (Si O4)","","- B La O5 Si -","- B La O5 Si -","- B3 La3 O15 Si3 -","3","1","","Maksimov, B.A.; Genkina, E.A.; Samygina, V.R.; Leonyuk, N.I.","Crystal structure of La-analog of stilvellite","Kristallografiya","1993","38","","61","65","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511206","6.838","","6.838","","6.773","","90","","90","","120","","274.265","","","","","","","","","","","","","4","P 31","P 31","144","","La (B Si O5)","","- B La O5 Si -","- B La O5 Si -","- B3 La3 O15 Si3 -","3","1","","Shuvaeva, V.A.; Belokoneva, E.L.; Leonyuk, N.I.; Antipin, M.Yu.","Crystal structure of a high-temperature modification of La B Si O5, a synthetic analog of stillwellite","Zhurnal Neorganicheskoi Khimii","1996","41","","1097","1101","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511603","9.81","","9.81","","25.847","","90","","90","","120","","2154.16","","","","","","","","","","","","","7","P 31","P 31","144","","Nd3.33 Sm3.71 Eu3.33 Gd3.63 (Ge2 B6 O34)","","- B6 Eu3.33 Gd3.63 Ge2 Nd3.33 O34 Sm3.71 -","- B6 Eu3.328 Gd3.632 Ge2 Nd3.328 O34 Sm3.712 -","- B18 Eu9.984 Gd10.896 Ge6 Nd9.984 O102 Sm11.136 -","3","1","","Palkina, K.K.; Dzhurinskii, B.F.; Kvardakov, A.M.; Sanygin, V.P.; Kuz'mina, N.E.; Pobedina, A.B.","Crystal structure of the oxoboratogermanate Ndx Smy Euz Gd14-x-y-z Ge2 B6 O34","Zhurnal Neorganicheskoi Khimii","2000","45","","1781","1785","","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511610","9.805","","9.805","","25.868","","90","","90","","120","","2153.72","","","","","","","","","","","","","5","P 31","P 31","144","","La4 Tb10 (Ge O4)2 (B O3)6 O8","","- B6 Ge2 La4 O34 Tb10 -","- B6 Ge2 La4 O34 Tb10 -","- B18 Ge6 La12 O102 Tb30 -","3","1","","Dzhurinskii, B.F.; Kvardakov, A.M.; Sanygin, V.P.; Kuz'mina, N.E.; Palkina, K.K.; Pobedina, A.B.","Oxoboratogermanate Lax Tb14-x (Ge O4)2 (B O3)6 (O8)","Zhurnal Neorganicheskoi Khimii","2001","46","","539","544","","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511611","9.945","","9.945","","25.992","","90","","90","","120","","2226.28","","","","","","","","","","","","","4","P 31","P 31","144","","Nd14 (Ge O4)2 (B O3)6 O8","","- B6 Ge2 Nd14 O34 -","- B6 Ge2 Nd14 O34 -","- B18 Ge6 Nd42 O102 -","3","1","","Ilyukhin, A.B.; Dzhurinskii, B.F.","Crystal structures of Ln14(GeO4)2(BO3)6O8 (Ln=Nd,Sm) and Tb(3+)54Tb(4+)(GeO4)12O59","Zhurnal Neorganicheskoi Khimii","1994","39","","556","563","","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511612","9.818","","9.818","","25.828","","90","","90","","120","","2156.09","","","","","","","","","","","","","4","P 31","P 31","144","","Sm14 (Ge O4)2 (B O3)6 O8","","- B6 Ge2 O34 Sm14 -","- B6 Ge2 O34 Sm14 -","- B18 Ge6 O102 Sm42 -","3","1","","Ilyukhin, A.B.; Dzhurinskii, B.F.","Crystal structures of Ln14(GeO4)2(BO3)6O8 (Ln=Nd,Sm) and Tb(3+)54Tb(4+)(GeO4)12O59","Zhurnal Neorganicheskoi Khimii","1994","39","","556","563","","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512151","12.2496","0.0009","12.2496","0.0009","10.3796","0.0015","90","","90","","120","","1348.8","0.2","123","2","123","2","","","","","","","","6","P 31","P 31","144","","","","- C18 H15 F4 N O4 S -","- C18 H15 F4 N O4 S -","- C54 H45 F12 N3 O12 S3 -","3","1","","Foschi, Francesca; Tagliabue, Aaron; Mihali, Voichita; Pilati, Tullio; Pecnikaj, Ilir; Penso, Michele","Memory of Chirality Approach to the Enantiodivergent Synthesis of Chiral Benzo[d]sultams","Organic Letters","2013","15","14","3686","","10.1021/ol401557v","","","0.71073","MoKα","","0.0358","0.0314","","","0.0764","0.0793","","","","","","1.035","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512967","13.0176","0.001","13.0176","0.001","19.955","0.0014","90","","90","","120","","2928.5","0.4","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C39 H29 O3 P S6 Zn -","- C39 H29 O3 P S6 Zn -","- C117 H87 O9 P3 S18 Zn3 -","3","1","","Suryabhan Singh; Jyotsna Chaturvedi; A.S. Aditya; N. Rajasekhar Reddy; Subrato Bhattacharya","Syntheses and structural studies of heterobimetallic thiocarboxylate complexes containing zinc and copper","Inorganica Chimica Acta","2013","396","","6","9","10.1016/j.ica.2012.11.022","","","0.71073","MoKα","","0.1834","0.086","","","0.2121","0.294","","","","","","1.003","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513362","11.4602","0.0002","11.4602","0.0002","10.0616","0.0002","90","","90","","120","","1144.41","0.04","100","2","100.15","","","","","","","","","4","P 31","P 31","144","","","","- C19 H22 N2 O2 -","- C19 H22 N2 O2 -","- C57 H66 N6 O6 -","3","1","","Low, Yun-Yee; Hong, Fong-Jiao; Lim, Kuan-Hon; Thomas, Noel F.; Kam, Toh-Seok","Transformations of the 2,7-Seco Aspidosperma Alkaloid Leuconolam, Structure Revision of epi-Leuconolam, and Partial Syntheses of Leuconoxine and Leuconodines A and F.","Journal of natural products","2014","77","2","327","338","10.1021/np400922x","","","0.71073","MoKα","","0.1326","0.1315","","","0.3662","0.3669","","","","","","1.211","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514557","13.1184","0.0019","13.1184","0.0019","31.059","0.006","90","","90","","120","","4628.9","1.3","77","","77","2","","","","","","","","7","P 31","P 31","144","","","","- C67 H81 B Fe Na O7 P3 -","- C67 H81 B Fe Na O7 P3 -","- C201 H243 B3 Fe3 Na3 O21 P9 -","3","1","","Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.","CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling","Chemical Science","2013","4","10","4042","","10.1039/c3sc51262b","","","0.71073","MoKα","","0.0524","0.0465","","","0.1123","0.116","","","","","","1.077","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1514617","32.591","0.003","32.591","0.003","5.1877","0.0005","90","","90","","120","","4772","0.8","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C17 H31 Cl N2 O6 -","- C17 H31 Cl N2 O6 -","- C153 H279 Cl9 N18 O54 -","9","3","","Merkx, Remco; de Bruin, Gerjan; Kruithof, Art; van den Bergh, Toine; Snip, Erwin; Lutz, Martin; El Oualid, Farid; Ovaa, Huib","Scalable synthesis of γ-thiolysine starting from lysine and a side by side comparison with δ-thiolysine in non-enzymatic ubiquitination","Chemical Science","2013","4","12","4494","","10.1039/c3sc51599k","","","1.54184","CuKα","","0.0506","0.0438","","","0.1168","0.1211","","","","","","1.117","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515376","12.9659","0.0004","12.9659","0.0004","9.2692","0.0003","90","","90","","120","","1349.52","0.07","293","2","293","2","","","","","","","","3","P 31","P 31","144","","","","- F24 Na6 Sc6 -","- F24 Na6 Sc6 -","- F72 Na18 Sc18 -","3","1","","Ai, Yu; Tu, Datao; Zheng, Wei; Liu, Yongsheng; Kong, Jintao; Hu, Ping; Chen, Zhuo; Huang, Mingdong; Chen, Xueyuan","Lanthanide-doped NaScF4 nanoprobes: crystal structure, optical spectroscopy and biodetection.","Nanoscale","2013","5","14","6430","6438","10.1039/c3nr01529g","","","0.71073","MoKα","","0.0466","0.0437","","","0.1288","0.1332","","","","","","0.975","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1521068","7.353","","7.353","","30.264","","90","","90","","120","","1417.05","","","","","","","","","","","","","5","P 31","P 31","144","","(Ca1.89 Sm0.11) (Ta1.86 Sm0.05 Ti0.10) O7","","- Ca1.89 O7 Sm0.16 Ta1.86 Ti0.1 -","- Ca1.89 O7 Sm0.155 Ta1.86025 Ti0.09475 -","- Ca22.68 O84 Sm1.86 Ta22.323 Ti1.137 -","12","4","","Grey, I.E.; Roth, R.S.","New calcium tantalate polytypes in the system Ca2 Ta2 O7 Sm2 Ti2 O7","Journal of Solid State Chemistry","2000","150","","167","177","","","","","","","","","","","","","","","","","","","","","","has coordinates","140702","2020-10-21","18:00:00",""
"1525819","10.067","","10.067","","7.053","","90","","90","","120","","619.02","","","","","","","","","","","","","3","P 31","P 31","144","","Rb (N O3)","","- N O3 Rb -","- N O3 Rb -","- N9 O27 Rb9 -","9","3","","Liu, J.; Mei, W.N.; Ossowski, M.M.; Duan, C.-G.; Smith, R.W.; Hardy, J.R.","Molecular dynamics simulation of structural phase transitions in Rb N O3 and Cs N O3","Journal of Solid State Chemistry","2001","160","","222","229","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1525821","10.492","","10.492","","7.389","","90","","90","","120","","704.422","","","","","","","","","","","","","3","P 31","P 31","144","","Cs (N O3)","","- Cs N O3 -","- Cs N O3 -","- Cs9 N9 O27 -","9","3","","Liu, J.; Hardy, J. R.; Duan, C.-G.; Mei, W. N.; Smith, R. W.; Ossowski, M. M.","Molecular dynamics simulation of structural phase transitions in RbN O3 and Cs N O3","Journal of Solid State Chemistry","2001","160","1","222","229","10.1006/jssc.2001.9226","","","","","","","","","","","","","","","","","","","","","has coordinates","205145","2020-10-21","18:00:00",""
"1528313","7.17","","7.17","","17.46","","90","","90","","120","","777.344","","","","","","","","","","","","","2","P 31","P 31","144","","","","- Fe7 Se8 -","- Fe7 Se8 -","- Fe21 Se24 -","3","1","","Andresen, A.F.; Leciejewicz, J.","A neutron diffraction study of Fe7 Se8","Journal de Physique (Paris)","1964","25","","574","578","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1529871","13.914","0.003","13.914","0.003","28.339","0.007","90","","90","","120","","4751.4","1.9","100","","100","","","","","","","","","5","P 31","P 31","144","","","","- C63 H57 N6 O9 P3 -","- C63 H57 N6 O9 P3 -","- C189 H171 N18 O27 P9 -","3","1","","Katagiri, Kosuke; Komagawa, Shinsuke; Uchiyama, Masanobu; Yamaguchi, Kentaro; Azumaya, Isao","Control of a Chiral Property of a Calix[3]aramide: The Racemization Suppressed by Intramolecular Cyclic Hydrogen Bonds and DMSO-H2O System-Induced Spontaneous Resolution.","Organic letters","2015","17","15","3650","3653","10.1021/acs.orglett.5b01455","","","0.71073","MoKα","","0.1493","0.1137","","","0.2886","0.3204","","","","","","1.196","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1531061","7.048","","7.048","","10.0194","","90","","90","","120","","431.027","","","","","","","","","","","","","3","P 31","P 31","144","","Hg3 O2 (S O4)","","- Hg3 O6 S -","- Hg3 O6 S -","- Hg9 O18 S3 -","3","1","","Ahmed, M.A.K.; Fjellvag, H.; Kjekshus, A.","On synthesis, structure and thermal stability of mercury and lead sulfates and oxide sulfates","Thermochimica Acta","2002","390","","113","121","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536031","5.5439","","5.5439","","13.5795","","90","","90","","120","","361.447","","","","","","","","","","","","","3","P 31","P 31","144","","Na3 (Re O5)","","- Na3 O5 Re -","- Na3 O5 Re -","- Na9 O15 Re3 -","3","1","","Vielhaber, E.; Hoppe, R.","Ueber Perrhenate. 3: Zum Aufbau des Mesoperrhenates Na3(ReO5)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1992","610","","7","14","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536510","14.174","","14.174","","13.527","","90","","90","","120","","2353.51","","","","","","","","","","","","","3","P 31","P 31","144","","Li7 Cu7 Si5","","- Cu7 Li7 Si5 -","- Cu6.96 Li7.00333 Si5.03667 -","- Cu62.64 Li63.03 Si45.33 -","9","3","","Pavlyuk, V.V.; Kevorkov, D.G.; Bodak, O.I.; Pecharskii, V.K.","Crystal structure of Li7 Cu7 Si5","Kristallografiya","1995","40","","180","182","","","","","","","","","","","","","","","","","","","","","","has coordinates","164240","2020-10-21","18:00:00",""
"1536597","24.363","","24.363","","17.298","","90","","90","","120","","8891.77","","","","","","","","","","","","","4","P 31","P 31","144","","Na2 ((In5.13 Ga0.87) Se10)","","- Ga0.87 In5.13 Na2 Se10 -","- Ga0.869667 In5.13183 Na2 Se10 -","- Ga15.654 In92.373 Na36 Se180 -","18","6","","Kienle, L.; Deiseroth, H.J.; Duppel, V.; Simon, A.","Ordnungsvarianten in ternaeren Chalkogeniden mit aufgefuellter beta-Manganstruktur","Zeitschrift fuer Anorganische und Allgemeine Chemie","2003","629","","443","453","","","","","","","","","","","","","","","","","","","","","","has coordinates","164365","2020-10-21","18:00:00",""
"1537124","3.06","","3.06","","14.91","","90","","90","","120","","120.907","","","","","","","","","","","","","2","P 31","P 31","144","","Ti5.73 C3.72","","- C3.72 Ti5.73 -","- C3.72 Ti5.733 -","- C3.72 Ti5.733 -","1","0.333333","","Kukol', V.V.; Khaenko, B.V.; Gnitetskii, O.A.","Existence and regular arrangement of metal vacancies in ordered modification of titanium carbide","Kristallografiya","1995","40","","75","78","","","","","","","","","","","","","","","","","","","","","","has coordinates","165142","2020-10-21","18:00:00",""
"1540466","18.4501","0.0008","18.4501","0.0008","9.9236","0.0007","90","","90","","120","","2925.5","0.3","193","2","193","2","","","","","","","","3","P 31","P 31","144","","(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetoxy-10-hydroxy-9-(((E)-3- (4-hydroxyphenyl)acryloyl)oxy)-3-methoxy-7,8-dimethyl-7-(3-methylenepent -4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydro-1H-naphtho[1,8a-c]furan-5-yl 4-methylpentanoate compound with propan-2-ol (2:1)","","- C38.5 H52 O10.5 -","- C38.5 H52 O10.5 -","- C115.5 H156 O31.5 -","3","1","","Nguyen, Ha T. T.; Truong, Ngan B.; Doan, Huong T. M.; Litaudon, Marc; Retailleau, Pascal; Do, Thao T.; Nguyen, Hung V.; Chau, Minh V.; Pham, Cuong V.","Cytotoxic Clerodane Diterpenoids from the Leaves of Casearia grewiifolia.","Journal of natural products","2015","78","11","2726","2730","10.1021/acs.jnatprod.5b00677","","","1.54187","CuKα","","0.0611","0.0475","","","0.1318","0.1611","","","","","","1.106","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1540819","5.09","","5.09","","14.4","","90","","90","","120","","323.094","","","","","","","","","","","","","2","P 31","P 31","144","","V6 C5","","- C5 V6 -","- C5 V6 -","- C15 V18 -","3","1","","Venables, J.D.; Kahn, D.; Lye, R.G.","Structure of the ordered compound V6 C5","Philosophical Magazine, Serie 6 (1901-1925)","1968","18","","177","192","","","","","","","","","","","","","","","","","","","","","","has coordinates","171952","2020-10-21","18:00:00",""
"1541709","14.9733","","14.9733","","6.9984","","90","","90","","120","","1358.83","","","","","","","","","","","","","4","P 31","P 31","144","","(H (Re (C O)4))","","- C4 H O4 Re -","- C4 H O4 Re -","- C36 H9 O36 Re9 -","9","3","","Masciocchi, N.; Sironi, A.; d'Alfonso, G.; Garavaglia, L.","Complete structural characterization by ab initio x-ray powder diffraction of ((Re (mue-H) (C O)4)n) and ((Re (mue-H) (C O)4)6), inorganic analogues of polyethylene and cyclohexane","Angew. Chem. Int. ed.","2000","39","","4478","4480","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1541785","11.2496","","11.2496","","9.316","","90","","90","","120","","1021.02","","","","","","","","","","","","","4","P 31","P 31","144","","(N H4)2 (Tm (N O3)5)","","- H8 N7 O15 Tm -","- H8 N7 O15 Tm -","- H24 N21 O45 Tm3 -","3","1","","Manek, E.; Meyer, G.","Synthese und Struktur der ternaeren Ammoniumnitrate (N H4)2 (M (N O3)5) (M= Tb - Lu, Y)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1993","619","","1237","1240","","","","","","","","","","","","","","","","","","","","","","has coordinates","189099","2020-10-21","18:00:00",""
"1544951","14.6149","0.0003","14.6149","0.0003","6.24615","0.00013","90","","90","","120","","1155.41","0.04","173","0.1","173","0.1","","","","","","","","3","P 31","P 31","144","","","","- C16 H22 O3 -","- C16 H22 O3 -","- C48 H66 O9 -","3","1","","Zhao, Huan; Chen, Guo-Dong; Zou, Jian; He, Rong-Rong; Qin, Sheng-Ying; Hu, Dan; Li, Guo-Qiang; Guo, Liang-Dong; Yao, Xin-Sheng; Gao, Hao","Dimericbiscognienyne A: A Meroterpenoid Dimer from Biscogniauxia sp. with New Skeleton and Its Activity.","Organic letters","2016","","","","","10.1021/acs.orglett.6b03264","","","1.54184","CuKα","","0.0519","0.0516","","","0.1358","0.1362","","","","","","1.046","","","","has coordinates","189706","2020-10-21","18:00:00",""
"1545277","9.4759","0.0007","9.4759","0.0007","16.7019","0.0011","90","","90","","120","","1298.79","0.16","150","2","150","2","","","","","","","synthesized by the authors","4","P 31","P 31","144","","","","- C18 H26 N2 O4 -","- C18 H26 N2 O4 -","- C54 H78 N6 O12 -","3","1","","Amatov, Tynchtyk; Pohl, Radek; Cisařová, Ivana; Jahn, Ullrich","Sequential Oxidative and Reductive Radical Cyclization Approach toward Asperparaline C and Synthesis of Its 8-Oxo Analogue.","Organic letters","2017","19","5","1152","1155","10.1021/acs.orglett.7b00187","","","0.71073","MoKα","","0.0375","0.0351","","","0.0945","0.0962","","","","","","1.045","","","","has coordinates","193629","2020-10-21","18:00:00",""
"1545369","9.7577","0.0002","9.7577","0.0002","17.8748","0.0004","90","","90","","120","","1473.9","0.05","150","0.1","150","0.1","","","","","","","","5","P 31","P 31","144","","","","- C19 H30 B N O3 -","- C19 H30 B N O3 -","- C57 H90 B3 N3 O9 -","3","1","","Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S.","Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage","Chem. Sci.","2017","8","5","3529","","10.1039/C7SC00117G","","","1.54184","CuKα","","0.0433","0.0413","","","0.1037","0.1053","","","","","","1.049","","","","has coordinates","196332","2020-10-21","18:00:00",""
"1547386","9.7478","0.0014","9.7478","0.0014","23.296","0.003","90","","90","","120","","1917","0.5","100","2","100","2","","","","","","","","6","P 31","P 31","144","","","","- C28 H33 Au Cl Fe P -","- C28 H33 Au Cl Fe P -","- C84 H99 Au3 Cl3 Fe3 P3 -","3","1","","Nicolas Delpont; Imma Escofet; Patricia Perez-Galen; Dirk Spiegl; Mihai Raducan; Christophe Bour; Riccardo Sinisi; Antonio M. Echavarrena","Modular chiral gold(i) phosphite complexes","Catalysis Science & Technology","2013","3","","3007","3012","10.1039/c3cy00250k","","","0.71073","MoKα","","0.0496","0.0483","","","0.1219","0.1231","","","","","","1.063","","","","has coordinates","288243","2023-12-12","09:57:13",""
"1547684","23.112","0.004","23.112","","7.0532","0.0001","90","","90","","120","","3262.8","0.6","100","2","100","2","","","","","","","","3","P 31","P 31","144","","","","- C18 H31.5 O1.12 -","- C18 H31.125 O1.125 -","- C144 H249 O9 -","8","2.66667","","Bartels, Florian; Hong, Young J.; Ueda, Daijiro; Weber, Manuela; Sato, Tsutomu; Tantillo, Dean J.; Christmann, Mathias","Bioinspired Synthesis of Pentacyclic Onocerane Triterpenoids","Chem. Sci.","2017","","","","","10.1039/C7SC03903D","","","0.71073","MoKα","","0.1243","0.0958","","","0.2161","0.2294","","","","","","1.086","","","","has coordinates","202042","2020-10-21","18:00:00",""
"1548482","18.8083","0.0009","18.8083","0.0009","5.8941","0.0004","90","","90","","120","","1805.71","0.17","93","2","93","2","","","","","","","","6","P 31","P 31","144","","","","- C24 H26 F3 N3 O2 S -","- C24 H26 F3 N3 O2 S -","- C72 H78 F9 N9 O6 S3 -","3","1","","Jeffrey A. Boerth; Joshua R. Hummel; Jonathan A. Ellman","Highly Stereoselective Co(III)-Catalyzed Three-Component C-H Bond Addition Cascade","Angewandte Chemie International Edition Engl.","2016","55","","12650","12654","10.1002/anie.201603831","","","1.54178","CuKα","","0.036","0.0312","","","0.0718","0.0739","","","","","","1.038","","","","has coordinates","204352","2020-10-21","18:00:00",""
"1551011","9.3566","0.0006","9.3566","0.0006","19.436","0.002","90","","90","","120","","1473.6","0.2","93","","93","","","","","","","","","3","P 31","P 31","144","","","","- C28 H20 O2 -","- C28 H20 O2 -","- C84 H60 O6 -","3","1","","Oi, Miku; TAKITA, Ryo; Kanazawa, Junichiro; Muranaka, Atsuya; Wang, Chao; Uchiyama, Masanobu","Organocopper Cross-coupling Reaction for C‒C Bond Formation on Highly Sterically Hindered Structures","Chemical Science","2019","","","","","10.1039/C9SC00891H","","","1.54187","CuKα","","","0.0431","","","","0.0943","","","","","","1.039","","","","has coordinates","215035","2020-10-21","18:00:00",""
"1551232","10.6921","0.0002","10.6921","0.0002","25.0214","0.0002","90","","90","","120","","2477.24","0.07","150","0.1","150","0.1","","","","","","","","7","P 31","P 31","144","","","","- C30 H41 B N7 O2 P W -","- C30 H41 B N7 O2 P W -","- C90 H123 B3 N21 O6 P3 W3 -","3","1","","Colebatch, Annie L.; Frogley, Benjamin J.; Hill, Anthony F.","Phosphaisonitrile umpolung - synthesis and reactivity of chloro aminophosphino carbynes.","Dalton transactions (Cambridge, England : 2003)","2019","48","28","10628","10641","10.1039/c9dt01838g","","","1.54184","CuKα","","0.0354","0.0353","","","0.0906","0.0906","","","","","","1.047","","","","has coordinates","223769","2020-10-21","18:00:00",""
"1551376","19.5973","0.0005","19.5973","0.0005","27.8613","0.001","90","","90","","120","","9266.7","0.5","100","2","100","","","","","","","","","4","P 31","P 31","144","","1,5,10-(1,8)trianthracena-2,4,5,8,9,11-hexaoxa-3,7(1,3,5)ditriazinabicyclo[3.3.3]undecaphane","","- C162 H84 N24 O18 -","- C162 H84 N24 O18 -","- C486 H252 N72 O54 -","3","1","","Max J. Kory; Michael Worle; Thomas Weber; Payam Payamyar; Stan W. van de Poll; Julia Dshemuchadse; Nils Trapp; Dieter Schluter","Gram-scale synthesis of two-dimensional polymer crystals and their structure analysis by X-ray diffraction","Nature Chemistry","2014","6","","779","784","10.1038/nchem.2007","","x-ray","1.54178","CuKα","","0.1279","0.1104","","","0.2835","0.3059","","","","","","1.206","","","","has coordinates,has disorder","215894","2020-10-21","18:00:00",""
"1556259","11.1056","0.0002","11.1056","0.0002","11.3593","0.0002","90","","90","","120","","1213.29","0.04","298","2","298","2","","","","","","","","4","P 31","P 31","144","","","","- C18 H19 N3 O3 -","- C18 H19 N3 O3 -","- C54 H57 N9 O9 -","3","1","","Sammons, Matthew; Jennings, Sandra M.; Herr, Michael; Hulford, Catherine A.; Wei, Liuqing; Hallissey, James F.; Kiser, E. Jason; Wright, Stephen W.; Piotrowski, David W.","Synthesis of a cis 2,5-Disubstituted Morpholine by De-epimerization: Application to the Multigram Scale Synthesis of a Mineralocorticoid Antagonist","Organic Process Research & Development","2013","17","6","934","","10.1021/op400101p","","","1.54178","CuKα","","0.0552","0.0434","","","0.0828","0.0873","","","","","","0.727","","","","has coordinates","243729","2020-10-21","18:00:00",""
"1556579","7.395","0.001","7.395","0.001","5.75","0.0012","90","","90","","120","","272.32","0.08","103","2","103","2","","","","","","","","4","P 31","P 31","144","gamma-glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Broadhurst, Edward T.; Xu, Hongyi; Clabbers, Max T. B.; Lightowler, Molly; Nudelman, Fabio; Zou, Xiaodong; Parsons, Simon","Polymorph evolution during crystal growth studied by 3D electron diffraction","IUCrJ","2020","7","1","5","9","10.1107/S2052252519016105","","","0.02508","electrons","","0.4088","0.3064","","","0.6299","0.7029","","","","","","1.013","","","","has coordinates","247895","2020-10-21","18:00:00",""
"1559765","22.0392","0.0006","22.0392","0.0006","7.1184","0.0002","90","","90","","120","","2994.36","0.14","100","2","100","2","","","","","","","","4","P 31","P 31","144","","","","- C15 H19 N3 O -","- C15 H19 N3 O -","- C135 H171 N27 O9 -","9","3","","Millward, Makenzie J.; Ellis, Emily; Ward, John W.; Clayden, Jonathan","Hydantoin-bridged medium ring scaffolds by migratory insertion of urea-tethered nitrile anions into aromatic C-N bonds.","Chemical science","2020","12","6","2091","2096","10.1039/d0sc06188c","","","0.71073","MoKα","","0.0623","0.0444","","","0.0831","0.0905","","","","","","1.023","","","","has coordinates","267082","2021-07-05","16:53:30",""
"1562889","11.4643","0.0002","11.4643","0.0002","16.5327","0.0004","90","","90","","120","","1881.78","0.07","297","2","297","2","","","","","","","","3","P 31","P 31","144","","","","- C26 H30 O9 -","- C26 H30 O9 -","- C78 H90 O27 -","3","1","","Fang, Sheng-Tao; Liu, Xiang-Hong; Yan, Bing-Fei; Miao, Feng-Ping; Yin, Xiu-Li; Li, Wen-Zuo; Ji, Nai-Yun","Terpenoids from the Marine-Derived Fungus <i>Aspergillus</i> sp. RR-YLW-12, Associated with the Red Alga <i>Rhodomela confervoides</i>.","Journal of natural products","2021","","","","","10.1021/acs.jnatprod.1c00021","","","1.54178","CuKα","","0.0337","0.0326","","","0.0995","0.1024","","","","","","0.712","","","","has coordinates","265509","2021-05-26","23:10:06",""
"1563132","14.6606","0.0003","14.6606","0.0003","22.0189","0.0005","90","","90","","120","","4098.55","0.15","169.99","0.1","169.99","0.1","","","","","","","","6","P 31","P 31","144","","","","- C57 H51 Cl2 F4 Fe N3 -","- C57 H51 Cl2 F4 Fe N3 -","- C171 H153 Cl6 F12 Fe3 N9 -","3","1","","Zhang, Qiuyue; Yang, Wenhong; Wang, Zheng; Solan, Gregory A.; Liang, Tongling; Sun, Wen-Hua","Doubly fused N,N,N-iron ethylene polymerization catalysts appended with fluoride substituents; probing catalytic performance via a combined experimental and MLR study","Catalysis Science & Technology","2021","11","13","4605","4618","10.1039/D1CY00821H","","x-ray","1.54184","CuKα","","0.0703","0.0494","","","0.1173","0.1315","","","","","","1.038","","","","has coordinates","268491","2021-09-06","08:47:43",""
"1565126","15.9745","0.0003","15.9745","0.0003","7.8531","0.0003","90","","90","","120","","1735.51","0.08","90","2","90","","","","","","","","","5","P 31","P 31","144","","","","- C30 H21 Br N2 O2 -","- C30 H21 Br N2 O2 -","- C90 H63 Br3 N6 O6 -","3","1","","Xu, Wen-Lei; Zhao, Wei-Ming; Zhang, Ru-Xia; Chen, Jie; Zhou, Ling","Organocatalytic cycloaddition–elimination cascade for atroposelective construction of heterobiaryls","Chemical Science","2021","","","","","10.1039/D1SC05161J","","","1.34139","GaKα","","0.0171","0.0171","","","0.0443","0.0443","","","","","","1.049","","","","has coordinates","270328","2021-11-05","23:11:12",""
"1565501","8.8916","0.0001","8.8916","0.0001","25.8071","0.0003","90","","90","","120","","1766.97","0.03","99.9","0.9","99.9","0.9","","","","","","","","3","P 31","P 31","144","","","","- C26 H34 O7 -","- C26 H34 O7 -","- C78 H102 O21 -","3","1","","Wu, Xiao-Zhen; Huang, Wen-Jun; Liu, Wei; Mándi, Attila; Zhang, Qingbo; Zhang, Liping; Zhang, Wenjun; Kurtán, Tibor; Yuan, Cheng-Shan; Zhang, Changsheng","Penicisteckins A-F, Isochroman-Derived Atropisomeric Dimers from <i>Penicillium steckii</i> HNNU-5B18.","Journal of natural products","2021","84","11","2953","2960","10.1021/acs.jnatprod.1c00787","","x-ray","1.54184","CuKα","","0.0303","0.0293","","","0.0771","0.0776","","","","","","1.063","","","","has coordinates","271076","2021-12-04","01:24:04",""
"1566521","20.2894","0.0006","20.2894","0.0006","13.6577","0.0005","90","","90","","120","","4869.1","0.3","120.01","","120.01","","","","","","","","","5","P 31","P 31","144","","","","- C64 H86 Cl2 N6 O6 -","- C64 H86 Cl2 N6 O6 -","- C192 H258 Cl6 N18 O18 -","3","1","","Ding, Yanjun; Alimi, Lukman O.; Du, Jing; Hua, Bin; Dey, Avishek; Yu, Pei; Khashab, Niveen M.","Pillar[3]trianglamines: deeper cavity triangular macrocycles for selective hexene isomer separation","Chemical Science","2022","","","","","10.1039/D2SC00207H","","","0.71073","MoKα","","0.1001","0.0699","","","0.182","0.2123","","","","","","1.052","","","","has coordinates,has disorder","273210","2022-03-02","23:09:37",""
"1567703","10.2503","0.0002","10.2503","0.0002","18.6428","0.0004","90","","90","","120","","1696.35","0.06","150","0.1","150","0.1","","","","","","","","5","P 31","P 31","144","","","","- C28 H25 N O2 S -","- C28 H25 N O2 S -","- C84 H75 N3 O6 S3 -","3","1","","Li, Wendeng; Zhang, He; Chen, Kai; Jiang, Huanfeng; Sun, Jianwei; Zhu, Shifa","Palladium-catalyzed intramolecular enantioselective C(sp3)–H insertion of donor/donor carbenes","Chemical Science","2022","13","42","12396","12402","10.1039/D2SC03524C","","x-ray","1.54184","CuKα","","0.0303","0.0299","","","0.0819","0.0828","","","","","","1.046","","","","has coordinates","278977","2022-11-07","05:19:38",""
"1567735","6.9848","0.0003","6.9848","0.0003","5.4744","0.0002","90","","90","","120","","231.3","0.016","100","0.7","100","0.7","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Balashova, Elena; Levin, Aleksandr A.; Davydov, Valery; Smirnov, Alexander; Starukhin, Anatoly; Pavlov, Sergey; Krichevtsov, Boris; Zolotarev, Andrey; Zhang, Hongjun; Li, Fangzhe; Ke, Hua","Croconic Acid Doped Glycine Single Crystals: Growth, Crystal Structure, UV-Vis, FTIR, Raman and Photoluminescence Spectroscopy","Crystals","2022","12","10","1342","","10.3390/cryst12101342","","x-ray","1.54184","CuKα","","0.0299","0.0299","","","0.0735","0.0735","","","","","","1.09","","","","has coordinates","278483","2022-10-07","10:07:07",""
"1567829","18.235","0.003","18.235","0.003","7.1321","0.0009","90","","90","","120","","2053.8","0.5","298","2","298","","","","","","","","","6","P 31","P 31","144","","","","- C26 H35 N O3 S2 Si -","- C26 H35 N O3 S2 Si -","- C78 H105 N3 O9 S6 Si3 -","3","1","","Sharma, Himangshu; Mondal, Joyanta Mr.; Ghosh, Ananyo K. Mr.; Pal, Ritesh Ranjan Dr.; Goswami, Rajib Kumar","Total Synthesis of Antibacterial Polyketide Natural Product Thailandamide Lactone","Chemical Science","2022","","","","","10.1039/D2SC04727F","","","0.71073","MoKα","","0.0624","0.0439","","","0.0923","0.1057","","","","","","1.071","","","","has coordinates,has disorder","278716","2022-10-21","21:46:07",""
"1568706","10.1118","0.0012","10.1118","0.0012","18.832","0.003","90","","90","","120","","1667.6","0.4","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C24 H24 Fe N2 O6 -","- C24 H24 Fe N2 O6 -","- C72 H72 Fe3 N6 O18 -","3","1","","Kamin, Ashlyn A.; Moseley, Ian P.; Oh, Jeewhan; Brannan, E. J.; Gannon, Paige M.; Kaminsky, Werner; Zadrozny, Joseph M.; Xiao, Dianne J.","Geometry-dependent valence tautomerism, magnetism, and electrical conductivity in 1D iron-tetraoxolene chains.","Chemical science","2023","14","15","4083","4090","10.1039/d2sc06392a","","x-ray","0.71073","MoKα","","0.1232","0.0609","","","0.0892","0.1075","","","","","","1.009","","","","has coordinates","283184","2023-05-05","01:11:20",""
"1568710","10.248","0.002","10.248","0.002","19.033","0.004","90","","90","","120","","1731.1","0.6","250","2","250","2","","","","","","","","5","P 31","P 31","144","","","","- C24 H24 Fe N2 O6 -","- C24 H24 Fe N2 O6 -","- C72 H72 Fe3 N6 O18 -","3","1","","Kamin, Ashlyn A.; Moseley, Ian P.; Oh, Jeewhan; Brannan, E. J.; Gannon, Paige M.; Kaminsky, Werner; Zadrozny, Joseph M.; Xiao, Dianne J.","Geometry-dependent valence tautomerism, magnetism, and electrical conductivity in 1D iron-tetraoxolene chains.","Chemical science","2023","14","15","4083","4090","10.1039/d2sc06392a","","x-ray","0.71073","MoKα","","0.1867","0.0707","","","0.1051","0.1394","","","","","","1.012","","","","has coordinates","283184","2023-05-05","01:11:30",""
"2000486","14.075","0.002","14.075","0.002","10.115","0.002","90","","90","","120","","1735.4","0.5","293","","","","","","","","","","","4","P 31","","","","","","- Er0.05 F4 K Y0.95 -","- F4 K Y -","- F72 K18 Y18 -","18","6","DU1003","Le Fur, Y.; Khaidukov, N. M.; Aléonard, S.","Structure of KY~0.95~Er~0.05~F~4~","Acta Crystallographica Section C","1992","48","11","2062","2064","10.1107/S010827019200461X","","","0.5608","AgKα","","","0.032","","","0.035","","","","","3.494","3.494","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2001072","8.3291","0.0005","8.3291","0.0005","17.1142","0.0014","90","","90","","120","","1028.21","0.12","","","","","","","","","","","","4","P 31","P 31","","","","","- C17 H10 Cl N3 -","- C17 H10 Cl N3 -","- C51 H30 Cl3 N9 -","3","1","CR0358","Szkaradzinska, M. B.; Roszak, A. W.; Trudell, M. L.; Cook, J. M.; Codding, P. W.","Structure of 2-chloro-7,12-dihydropyrido[3,2-<i>b</i>:5,4-<i>b</i>']diindole","Acta Crystallographica Section C","1992","48","2","382","384","10.1107/S0108270191009733","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2001117","11.086","0.002","11.086","0.002","14.367","0.004","90","","90","","120","","1529.1","0.6","","","","","","","","","","","","5","P 31","P 31","","","","","- C21 H30 Cl N2 O -","- C21 H29 Cl N2 O -","- C63 H87 Cl3 N6 O3 -","3","1","LI0074","McKenna, R.; Agbandje, M.; Neidle, S.","Structure of 9-amino-2,7-di-<i>tert</i>-butylacridine","Acta Crystallographica Section C","1992","48","1","188","190","10.1107/S0108270191009113","","","1.54178","Cu","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2001650","10.808","0.002","10.808","0.002","10.883","0.001","90","","90","","120","0.1","1101","1.2","295","","","","","","","","","","","3","P 31","P 31","","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C60 H42 O6 -","3","1","OH1012","Mori, K.; Masuda, Y.; Kashino, S.","(+)-(<i>R</i>)- and racemic forms of 2,2'-dihydroxy-1,1'-binaphthyl","Acta Crystallographica Section C","1993","49","6","1224","1227","10.1107/S0108270193000083","","","1.54178","CuKα","","","0.03","","","0.039","","","","","1.357","1.357","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2001971","10.902","0.002","10.902","0.002","7.74","0.002","90","","90","","120","","796.7","0.3","","","","","","","","","","","","3","P 31","P 31","144","","","","- Cs N O3 -","- Cs N O3 -","- Cs9 N9 O27 -","9","3","SE0089","Pohl, D.; Gross, T.","Caesium nitrate (II) at 296 K","Acta Crystallographica, Section C: Crystal Structure Communications","1993","49","2","316","318","10.1107/S0108270192006504","","","0.56087","Ag","","","","","","","","","","","","","","","","","has coordinates","205147","2020-10-21","18:00:00",""
"2002998","12.623","0.002","12.623","0.002","26.325","0.005","90","","90","","120","","3632.7","1.1","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C57 H52 Cl O2 Os P3 -","- C57 H51 Cl O2 Os P3 -","- C171 H153 Cl3 O6 Os3 P9 -","3","1","JZ0004","Herbst-Irmer, Regine; Sheldrick, George M.","Refinement of Twinned Structures with <i>SHELXL</i>97","Acta Crystallographica Section B","1998","54","4","443","449","10.1107/S0108768197018454","","","0.71073","MoKα","","0.0589","0.0462","","","","0.1019","","","","","","1.067","","","","has coordinates,has disorder","176759","2020-10-21","18:00:00",""
"2004188","17.833","0.003","17.833","0.003","8.543","0.001","90","","90","","120","","2352.8","0.6","296","","","","","","","","","","","4","P 31","P 31","","","","","- C12 H10 N2 O -","- C12 H8 N2 O -","- C108 H72 N18 O9 -","9","3","TA1000","Tian, Y.-P.; Duan, C.-Y.; Xu, X.-X.; You, X.-Z.","Screw-Chain Structure of 1,10-Phenanthroline Hydrate, C~12~H~8~N~2~.H~2~O","Acta Crystallographica Section C","1995","51","11","2309","2312","10.1107/S010827019500549X","","","0.71073","MoKα","","","0.07","","","0.061","","","","","1.77","1.77","","","","","has coordinates","281832","2023-03-13","07:40:49",""
"2005403","12.428","0.001","12.428","0.001","8.753","0.001","90","","90","","120","","1170.82","0.19","293","2","293","2","","","","","","","","4","P 31","P 31","144","","Tris(4-fluorophenyl)phosphine.","","- C18 H12 F3 P -","- C18 H12 F3 P -","- C54 H36 F9 P3 -","3","1","MU1256","bin Shawkataly, O.; Singh, J.; Fun, H.-K.; Sivakumar, K.","Tris(4-chlorophenyl)phosphine and Tris(4-fluorophenyl)phosphine","Acta Crystallographica Section C","1996","52","9","2243","2245","10.1107/S0108270196004337","","","0.71073","MoKα","","0.0607","0.0359","","0.0791","0.0723","","","","0.907","1.059","1.059","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2005934","10.3144","0.0012","10.3144","0.0012","13.177","0.002","90","","90","","120","","1214","0.3","296","2","296","2","","","","","","","","4","P 31","P 31","144","","Bis[(S)-(-)-α-Methylbenzyl]thiourea","","- C17 H20 N2 S -","- C17 H20 N2 S -","- C51 H60 N6 S3 -","3","1","HA1175","Bailey, P. J.; Grant, K. J.; Parsons, S.","Bis[(<i>S</i>)-({-})-α-methylbenzyl]thiourea","Acta Crystallographica Section C","1997","53","2","247","248","10.1107/S010827019601298X","","","0.71073","MoKα","","0.0901","0.0456","","0.0788","0.0667","","","","1.018","1.101","1.101","","","","","has coordinates","201955","2020-10-21","18:00:00",""
"2007473","14.225","0.002","14.225","0.002","5.9","0.003","90","","90","","120","","1033.9","0.6","293","","","","","","","","","","","3","P 31","P 31","144","","(1R,2R,5S,7R,8R,9S)-2,6,6,8-tetramethyl tricyclo[5.3.1^1,7^.0^1,5^]undecane-8,9-diol","","- C15 H26 O2 -","- C15 H26 O2 -","- C45 H78 O6 -","3","1","QA0041","Yi-Lin Song; Yu-Bo Fan; Quan-Rui Wang; Zong-Biao Ding; Feng-Gang Tao; Ming-Qin Chen; Jie Sun","Cedranediol: a New Auxiliary for Asymmetric Homologation","Acta Crystallographica Section C","1998","54","7","IUC9800027","","10.1107/S0108270198099557","","","0.7107","MoKα","","","0.04","","","0.043","","","","","1.41","1.41","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2007893","12.519","0.002","12.519","0.002","10.257","0.003","90","","90","","120","","1392.2","0.5","173","2","173","2","","","","","","","","6","P 31","P 31","144","","Polymeric (triphenyltrithiophosphite)chlorocopper(I)","","- C18 H15 Cl Cu P S3 -","- C18 H15 Cl Cu P S3 -","- C54 H45 Cl3 Cu3 P3 S9 -","3","1","BM1265","Jones, Peter G.; Fischer, Axel K.; Frolova, Lilya; Schmutzler, Reinhard","Polymeric Chloro(triphenyl trithiophosphite)copper(I)","Acta Crystallographica Section C","1998","54","12","1842","1844","10.1107/S0108270198008671","","","0.71073","MoKα","","0.072","0.041","","","","0.097","","","","","","1.018","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2011307","9.121","0.001","9.121","0.001","10.576","0.001","90","","90","","120","","761.97","0.14","248","2","248","2","","","","","","","","3","P 31","P 31","144","mesitylglyoxylic acid","α-oxo-2,4,6-trimethylbenzeneacetic acid","","- C11 H12 O3 -","- C11 H12 O3 -","- C33 H36 O9 -","3","1","FG1604","Chen, Chung-Der; Brunskill, Andrew P. J.; Hall, Stan S.; Lalancette, Roger A.; Thompson, Hugh W.","Phenyl- and mesitylglyoxylic acids: catemeric hydrogen bonding in two α-keto acids","Acta Crystallographica Section C","2000","56","9","1148","1151","10.1107/S010827010000812X","","","0.71073","MoKα","","0.088","0.049","","","","0.127","","","","","","1.02","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2012622","7.93","0.002","7.93","0.002","20.21","0.009","90","","90","","120","","1100.6","0.6","293","2","293","2","","","","","","","","5","P 31","P 31","144","","ethoxydinitronitrosyl(N,N,N',N'-tetramethylethylendiamine- κ^2^N,N')ruthenium(II)","","- C8 H21 N5 O6 Ru -","- C8 H21 N5 O6 Ru -","- C24 H63 N15 O18 Ru3 -","3","1","DA1216","Albores, Pablo; Chaia, Zulema D.; Baraldo, Luis; Castellano, Ernesto E.; Piro, Oscar E.","A complex containing three different kinds of Ru—N bonds: ethoxydinitronitrosyl(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')ruthenium(II)","Acta Crystallographica Section C","2002","58","4","m235","m236","10.1107/S0108270102001701","","","1.5418","CuKα","","0.035","0.035","","","0.094","0.094","","","","","","1.145","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2014585","7.6931","0.0008","7.6931","0.0008","14.623","0.003","90","","90","","120","","749.5","0.19","296","2","296","2","","","","","","","","5","P 31","P 31","144","dipotassium hydrogen chromatoarsenate","dipotassium hydrogen chromatoarsenate","","- As Cr2 H K2 O10 -","- As Cr2 H K2 O10 -","- As3 Cr6 H3 K6 O30 -","3","1","TA1472","Weakley, T. J. R.; Ylvisaker, E. R.; Yager, R. J.; Wu, P.; Photinos, P.; Abrahams, S. C.","K~2~[HCr~2~AsO~10~]: redetermination of phase II and the predicted structure of phase I","Acta Crystallographica Section C","2004","60","12","i113","i116","10.1107/S0108270104026368","","","0.71073","MoKα","","0.0505","0.0503","","","0.1292","0.1293","","","","","","1.292","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2014850","7.297","0.002","7.297","0.002","30.304","0.003","90","","90","","120","","1397.4","0.6","153.7","0.1","153.7","0.1","","","","","","","","3","P 31","P 31","144","21-De-oxy cortisone","4-Pregnen-17α-ol-3,11,20-trione","","- C21 H28 O4 -","- C21 H28 O4 -","- C63 H84 O12 -","3","1","HJ1040","Raja Dey; Vratislav Langer; P. Roychowdhury; S. Roychowdhury; M. G. B. Drew","21-Deoxycortisone (17α-hydroxy-4-pregnene-3,11,20-trione)","Acta Crystallographica Section C","2005","61","4","o201","o203","10.1107/S0108270105003756","","","0.71073","MoKα","","0.0776","0.0646","","","0.1266","0.1318","","","","","","1.19","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2014883","18.0861","0.0004","18.0861","0.0004","6.4388","0.0001","90","","90","","120","","1824","0.06","160","1","160","1","","","","","","","","3","P 31","P 31","144","","pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione","","- C11 H10 O2 -","- C11 H10 O2 -","- C99 H90 O18 -","9","3","SK1816","Linden, Anthony; Romański, Jarosław; Mlostoń, Grzegorz; Heimgartner, Heinz","Trifluoromethyl derivatives of pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane","Acta Crystallographica Section C","2005","61","4","o221","o226","10.1107/S0108270105004701","","","0.71073","MoKα","","0.0542","0.0428","","","0.0939","0.101","","","","","","1.048","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2016095","11.8823","0.0012","11.8823","0.0012","8.4426","0.0012","90","","90","","120","","1032.3","0.2","143","2","143","2","","","","","","","","2","P 31","P 31","144","","4,13-Diethynyl[2.2]paracyclophane","","- C20 H16 -","- C20 H16 -","- C60 H48 -","3","1","GD3118","Jones, Peter G.; Dix, Ina; Hopf, Henning","C—H···π interactions in five ethynyl-substituted [2.2]paracyclophanes: further examples of the `7,11' packing pattern","Acta Crystallographica Section C","2007","63","8","o468","o473","10.1107/S0108270107027606","","","0.71073","MoKα","","0.0407","0.0348","","","0.0857","0.0882","","","","","","1.023","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2016097","12.5475","0.0012","12.5475","0.0012","7.8705","0.001","90","","90","","120","","1073.1","0.2","143","2","143","2","","","","","","","","2","P 31","P 31","144","","4,16-Diethynyl[2.2]paracyclophane","","- C20 H16 -","- C20 H16 -","- C60 H48 -","3","1","GD3118","Jones, Peter G.; Dix, Ina; Hopf, Henning","C—H···π interactions in five ethynyl-substituted [2.2]paracyclophanes: further examples of the `7,11' packing pattern","Acta Crystallographica Section C","2007","63","8","o468","o473","10.1107/S0108270107027606","","","0.71073","MoKα","","0.0439","0.037","","","0.096","0.1005","","","","","","1.045","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2017232","12.5225","0.0001","12.5225","0.0001","6.6809","0.0001","90","","90","","120","","907.293","0.017","150","2","150","2","","","","","","","","4","P 31","P 31","144","Triclosan","5-chloro-2-(2,4-dichlorophenoxy)phenol","","- C12 H7 Cl3 O2 -","- C12 H7 Cl3 O2 -","- C36 H21 Cl9 O6 -","3","1","FG3111","Ramos, Ana I.; Braga, Susana S.; Almeida Paz, Filipe A.","Triclosan","Acta Crystallographica Section C","2009","65","8","o404","o405","10.1107/S0108270109026511","","","0.71073","MoKα","","0.0623","0.0374","","","0.0637","0.0698","","","","","","1.029","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2017503","7.3048","0.0011","7.3048","0.0011","6.9003","0.0014","90","","90","","120","","318.87","0.09","294","2","294","2","","","","","","","","3","P 31","P 31","144","","5-ammoniomethyl-1<i>H</i>-tetrazolide","","- C2 H5 N5 -","- C2 H5 N5 -","- C6 H15 N15 -","3","1","EG3037","Lyakhov, Alexander S.; Voitekhovich, Sergei V.; Ivashkevich, Ludmila S.; Gaponik, Pavel N.","A tetrazol-5-yl analogue of glycine, 5-ammoniomethyl-1<i>H</i>-tetrazolide, and its copper(II) complex","Acta Crystallographica Section C","2010","66","2","m22","m25","10.1107/S0108270109055164","","","0.71073","MoKα","","0.0296","0.0291","","","0.0775","0.0781","","","","","","1.113","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2017684","11.03798","0.00015","11.03798","0.00015","15.266","0.0002","90","","90","","120","","1610.78","0.04","130","2","130","2","","","","","","","","4","P 31","P 31","144","DABCO monohydrate","1,4-Diazabicyclo[2.2.2]octane monohydrate","","- C6 H14 N2 O -","- C6 H14 N2 O -","- C54 H126 N18 O9 -","9","3","SF3127","Wicher, Barbara; Gdaniec, Maria","Polymorphs of DABCO monohydrate as structural analogues of NaCl","Acta Crystallographica Section C","2010","66","6","o270","o273","10.1107/S0108270110015428","","","1.54178","CuKα","","0.0421","0.0417","","","0.1156","0.1161","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019364","12.294","0.003","12.294","0.003","15.945","0.003","90","","90","","120","","2087.1","0.8","293","","","","","","","","","","","4","P 31","P 31","144","","","","- C18 H15 N O2 -","- C18 H15 N O2 -","- C108 H90 N6 O12 -","6","2","","Seetharaman, J.; Rajan, S. S.","7,10-Dimethoxybenzo[b]carbazole","Acta Crystallographica Section C Crystal Structure Communications","1995","51","4","676","","10.1107/S0108270194005135","","","1.5418","CuKα","","","0.043","","","0.046","","","","","0.97","0.97","","","","","has coordinates","277834","2022-09-14","16:39:43",""
"2020139","10.95","","10.95","","7.8","","90","","90","","120","","809.941","","","","","","","","","","","","","3","P 31","P 31","144","","Cs (N O3)","","- Cs N O3 -","- Cs N O3 -","- Cs9 N9 O27 -","9","3","","Lucas, B. W.","The structure (neutron) of phase II cesium nitrate at 298 K, Cs N O3","Acta Crystallographica, Section C: Crystal Structure Communications","1983","39","12","1591","1594","","","","","","","","","","","","","","","","","","","","","","has coordinates","205147","2020-10-21","18:00:00",""
"2021310","9.9577","0.0002","9.9577","0.0002","9.8213","0.0002","90","","90","","120","","843.37","0.03","100","0.1","100","0.1","","","","","","","","5","P 31","P 31","144","","4-[(4-Bromophenyl)carbonyl]morpholine","","- C11 H12 Br N O2 -","- C11 H12 Br N O2 -","- C33 H36 Br3 N3 O6 -","3","1","FN3272","Piontek, Aleksandra; Bisz, Elwira; Dziuk, Błażej; Szostak, Roman; Szostak, Michal","Structures and energetic properties of 4-halobenzamides","Acta Crystallographica Section C","2018","74","11","","","10.1107/S2053229618013463","","","0.71073","MoKα","","0.0231","0.0226","","","0.0564","0.0565","","","","","","1.048","","","","has coordinates,has Fobs","211628","2020-10-21","18:00:00",""
"2021311","9.9808","0.0003","9.9808","0.0003","9.5853","0.0003","90","","90","","120","","826.93","0.04","100","0.1","100","0.1","","","","","","","","5","P 31","P 31","144","","4-[(4-Chlorophenyl)carbonyl]morpholine","","- C11 H12 Cl N O2 -","- C11 H12 Cl N O2 -","- C33 H36 Cl3 N3 O6 -","3","1","FN3272","Piontek, Aleksandra; Bisz, Elwira; Dziuk, Błażej; Szostak, Roman; Szostak, Michal","Structures and energetic properties of 4-halobenzamides","Acta Crystallographica Section C","2018","74","11","","","10.1107/S2053229618013463","","","0.71073","MoKα","","0.0302","0.028","","","0.0668","0.0676","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","211628","2020-10-21","18:00:00",""
"2021943","8.3735","0.0003","8.3735","0.0003","20.0299","0.0008","90","","90","","120","","1216.25","0.08","293","2","293","2","","","","","","","","5","P 31","P 31","144","","<i>N</i>-(2,6-Dimethylphenyl)-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-\ benzothiazine-3-carboxamide","","- C17 H16 N2 O4 S -","- C17 H16 N2 O4 S -","- C51 H48 N6 O12 S3 -","3","1","KU3258","Shishkina, Svitlana V.; Ukrainets, Igor V.; Vashchenko, Olga V.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Petrushova, Lidiya A.; Sim, Galina","Biological properties of two enantiomorphic forms of <i>N</i>-(2,6-dimethylphenyl)-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide, a structural analogue of piroxicam","Acta Crystallographica Section C","2020","76","1","69","74","10.1107/S2053229619016450","","","0.71073","MoKα","","0.0599","0.0445","","","0.092","0.102","","","","","","1.001","","","","has coordinates,has Fobs","246412","2020-10-21","18:00:00",""
"2022416","17.1109","0.0004","17.1109","0.0004","5.4205","0.0002","90","","90","","120","","1374.41","0.07","296","2","296","2","","","","","","","","5","P 31","P 31","144","","2-({2-[(4<i>S</i>)-4-Phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl}amino)-5-(trifluoromethyl)pyridine","","- C21 H16 F3 N3 O -","- C21 H16 F3 N3 O -","- C63 H48 F9 N9 O3 -","3","1","WV3005","Wolińska, Ewa; Wysocki, Waldemar; Branowska, Danuta; Karczmarzyk, Zbigniew","Synthesis and structures of three new pyridine-containing oxazoline ligands of complexes for asymmetric catalysis","Acta Crystallographica Section C","2021","77","9","","","10.1107/S2053229621008202","","x-ray","1.54184","CuKα","","0.0578","0.0413","","","0.1129","0.1241","","","","","","1.049","","","","has coordinates,has disorder","268133","2021-08-19","01:42:49",""
"2100425","18.685","0.0002","18.685","0.0002","12.2539","0.0001","90","","90","","120","","3705.03","0.06","200","","","","","","","","","","","3","P 31","P 31","144","","","","- C16 H26 O6 -","- C16 H26 O6 -","- C144 H234 O54 -","9","3","CK5012","A. David Rae; Anthony C. Willis; David T. Loong; Martin G. Banwell","(<i>Z</i>,2<i>R</i>,3<i>R</i>,4a<i>R</i>,7<i>R</i>,12a<i>S</i>)-2,3,7,8,12,12a-Hexahydro-2,3-dimethoxy-2,3,7-trimethyl-4a<i>H</i>-[1,4]dioxino[2,3-<i>c</i>]oxecin-5(11<i>H</i>)-one: a commensurate occupationally modulated structure revealing a condition for diffraction symmetry enhancement for non-parent reflections","Acta Crystallographica Section B","2006","62","2","262","267","10.1107/S0108768105041650","","","0.71073","MoKα","","0.043","0.038","","0.05","0.048","0.048","","","1.281","","","1.292","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103648","9.044","0.001","9.044","0.001","14.943","0.003","90","","90","","120","","1058.5","0.3","293","2","293","2","","","","","","","","4","P 31","P 31","144","L-Lysine with glutaric acid","","","- C11 H22 N2 O6 -","- C11 H22 N2 O6 -","- C33 H66 N6 O18 -","3","1","DE0009","Saraswathi, N. T.; Manoj, N.; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of <small>DL</small>- and <small>L</small>-lysine with glutaric acid","Acta Crystallographica Section B","2001","57","3","366","371","10.1107/S010876810100218X","","","1.5418","CuKα","","0.067","0.063","","","","0.1418","","","","","","1.185","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2105404","4.3358","","4.3358","","8.3397","","90","","90","","120","","135.775","","","","","","","","","","","","","2","P 31","P 31","144","","","","- B2 O3 -","- B2 O3 -","- B6 O9 -","3","1","","Gorres, B.T.; Montgomery, P.W.; Knutson, C.D.; Gurr, G.E.","The crystal structure of trigonal diboron trioxide","Acta Crystallographica B (24,1968-38,1982)","1970","26","","906","915","10.1107/S0567740870003369","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106197","6.8673","","6.8673","","17.062","","90","","90","","120","","696.839","","","","","","","","","","","","","2","P 31","P 31","144","","","","- Fe7 S8 -","- Fe7 S8 -","- Fe21 S24 -","3","1","","Fleet, M.E.","The crystal structure of a pyrrhotite, (Fe7 S8)","Acta Crystallographica B (24,1968-38,1982)","1971","27","","1864","1867","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107326","10.474","","10.474","","7.443","","90","","90","","120","","707.137","","","","","","","","","","","","","3","P 31","P 31","144","","Rb (N O3)","","- N O3 Rb -","- N O3 Rb -","- N9 O27 Rb9 -","9","3","","Pohl, J.; Pohl, D.; Adiwidjaja, G.","Phase transition in rubidium nitrate at 346 K and structure at 296, 372, 413 and 437 K","Acta Crystallographica B (39,1983-)","1992","48","","160","166","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2108195","8.4102","0.0002","8.4102","0.0002","36.562","0.001","90","","90","","120","","2239.61","0.1","150","2","150","2","","","","","","","synthesized by the authors","5","P 31","P 31","144","","","","- C15 H19 N2 O2.5 S -","- C15 H19 N2 O2.5 S -","- C90 H114 N12 O15 S6 -","6","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0463","0.0454","","","0.1121","0.1129","","","","","","1.073","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2200722","7.521","0.0006","7.521","0.0006","25.2821","0.0013","90","","90","","120","","1238.5","0.15","297","","297","","","","","","","","","3","P 31","P 31","144","futoenone","(2R,4R,5S,5aR)-rel-(-)-4-(1,3-benzodioxol-5-yl)-2,3,4,5- tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-benzoepin-8-one","","- C20 H20 O5 -","- C20 H20 O5 -","- C60 H60 O15 -","3","1","OB6082","Song, Qi; Billodeaux, Damon R.; Fronczek, Frank R.; Fischer, Nikolaus H.","Futoenone, a neolignan from <i>Magnolia soulangiana</i>","Acta Crystallographica Section E","2001","57","11","o1094","o1095","10.1107/S1600536801017482","","","1.5418","CuKα","","0.033","0.033","","","","0.085","","","","","","1.102","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"2201136","7.057","0.001","7.057","0.001","22.372","0.004","90","","90","","120","","964.9","0.3","293","2","293","2","","","","","","","","5","P 31","P 31","144","C14 H13 N2 O Br","","","- C14 H13 Br N2 O -","- C14 H13 Br N2 O -","- C42 H39 Br3 N6 O3 -","3","1","NA6144","Marciniak, Bernard; Pavlyuk, Volodymyr; Deska, Malgorzata","6-(2-Hydroxyethyl)benzo[<i>f</i>]-1,7-naphthyridin-6-ium bromide","Acta Crystallographica Section E","2002","58","5","o489","o491","10.1107/S1600536802005378","","","0.71069","MoKα","","0.0247","0.0216","","","0.067","0.0678","","","","","","1.042","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"2201231","10.473","0.005","10.473","0.005","28.166","0.018","90","","90","","120","","2675","2","298","2","298","2","","","","","","","","5","P 31","P 31","144","","bis[(1R,2R)-(-)-1,2-bis(trimethylsilylamino)cyclohexane-κ^2^N,N']zirconium","","- C24 H56 N4 Si4 Zr -","- C24 H56 N4 Si4 Zr -","- C72 H168 N12 Si12 Zr3 -","3","1","AC6011","Jian-Feng Li; Lin-Hong Weng; Shu-Ping Huang; Hong-Bo Tong; Dian-Sheng Liu","Bis[(1<i>R</i>,2<i>R</i>)-({-})-1,2-bis(trimethylsilylamino)cyclohexane(2{-})-κ^2^<i>N,N</i>']zirconium(IV)","Acta Crystallographica Section E","2002","58","10","m510","m512","10.1107/S1600536802015660","","","0.71073","Mokα","","0.0485","0.0474","","","0.1082","0.1088","","","","","","1.281","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"2201492","12.3595","0.0001","12.3595","0.0001","31.1411","0.0004","90","","90","","120","","4119.71","0.07","150","1","150","1","","","","","","","","4","P 31","P 31","144","","(1R*,2R*)-2-(Methylphenylamino)-1,2-dihydronaphthalen-1-ol‒water (4/1)","","- C68 H70 N4 O5 -","- C68 H70 N4 O5 -","- C204 H210 N12 O15 -","3","1","FL6009","Fagnou, Keith; Lautens, Mark; Lough, Alan J.","(1<i>R</i>*,2<i>R</i>*)-2-(Methylphenylamino)-1,2-dihydronaphthalen-1-ol‒water (4/1)","Acta Crystallographica Section E","2002","58","12","o1449","o1451","10.1107/S1600536802021608","","","0.71073","MoKα","","0.044","0.0368","","","0.0864","0.0901","","","","","","1.027","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"2201882","9.7541","0.0014","9.7541","0.0014","10.089","0.002","90","","90","","120","","831.3","0.2","105","2","105","2","","","","","","","","5","P 31","P 31","144","Prolinium trichloroacetate","L-prolinium trichloroacetate","","- C7 H10 Cl3 N O4 -","- C7 H10 Cl3 N O4 -","- C21 H30 Cl9 N3 O12 -","3","1","CI6197","K. Rajagopal; R. V. Krishnakumar; A. Mostad; S. Natarajan","<small>L</small>-Prolinium trichloroacetate at 105K","Acta Crystallographica Section E","2003","59","3","o277","o279","10.1107/S1600536803002332","","","0.71073","MoKα","","0.0266","0.0258","","","0.0683","0.0689","","","","","","1.021","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"2202569","11.532","0.005","11.532","0.005","5.328","0.005","90","","90","","120","","613.6","0.7","293","2","293","2","","","","","","","","3","P 31","P 31","144","","","","- C7 H10 O5 -","- C7 H10 O5 -","- C21 H30 O15 -","3","1","CV6218","Blann, Kevin; Williams, D. Bradley G.; Roodt, Andreas; Muller, Alfred","(1<i>R</i>*,5<i>R</i>*,6<i>S</i>*,7<i>R</i>*)-6,7-Dihydroxy-6-hydroxymethyl-2-oxabicyclo[3.2.0]heptan-3-one","Acta Crystallographica Section E","2003","59","10","o1551","o1553","10.1107/S1600536803017975","","","0.71069","MoKα","","0.0883","0.0347","","","0.0569","0.0671","","","","","","0.897","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"2202728","11.414","0.0003","11.414","0.0003","26.7688","0.0017","90","","90","","120","","3020.2","0.2","193","2","193","2","","","","","","","","5","P 31","P 31","144","N-Ferrocenoyl-Glutamate-(OEt)2","","","- C20 H25 Fe N O5 -","- C20 H25 Fe N O5 -","- C120 H150 Fe6 N6 O30 -","6","2","LH6135","Kraatz, Heinz-Bernhard; Sutherland, Todd C.; Appoh, Francis E.","<i>N</i>-Ferrocenoyl-labelled glutamate diethyl ester","Acta Crystallographica Section E","2003","59","12","m1174","m1175","10.1107/S1600536803026187","","","0.71073","MoKα","","0.0427","0.0376","","","0.0911","0.0952","","","","","","1.036","","","","has coordinates,has Fobs","176774","2020-10-21","18:00:00",""
"2211497","10.818","0.003","10.818","0.004","17.984","0.005","90","","90","","120","","1822.7","1","293","2","293","2","","","","","","","","3","P 31","P 31","144","Azadirone","(5α,7α,13α,17α)-7-(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24- norchola-1,14,20,22-tetraen-3-one","","- C28 H36 O4 -","- C28 H36 O4 -","- C84 H108 O12 -","3","1","LH2208","R. Malathi; S. S. Rajan; M. Sivarama Krishnan; Geetha Gopalakrishnan; G. Suresh","Azadirone","Acta Crystallographica Section E","2006","62","12","o5694","o5696","10.1107/S1600536806048410","","","1.54178","CuKα","","0.0528","0.0433","","","0.1181","0.1269","","","","","","1.021","","","","has coordinates,has Fobs","201974","2020-10-21","18:00:00",""
"2211890","11.4494","0.0006","11.4494","0.0006","6.1727","0.0002","90","","90","","120","","700.76","0.06","190","","190","","","","","","","","","4","P 31","P 31","144","(6S)-Methyl-L-swainsonine","(1R,2S,6S,8S,8aS)-6-methyloctahydroindolizine-1,2,8-triol","","- C9 H17 N O3 -","- C9 H17 N O3 -","- C27 H51 N3 O9 -","3","1","LH2265","Håkansson, Anders E.; Horne, Graeme; Fleet, George W.J.; Watkin, David J.","(6<i>S</i>)-Methyl-<small>L</small>-swainsonine [(1<i>R</i>,2<i>S</i>,6<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-methyloctahydroindolizine-1,2,8-triol]","Acta Crystallographica Section E","2007","63","1","o210","o212","10.1107/S1600536806052111","","","0.71073","MoKα","","0.0298","0.0282","","0.069","0.0681","0.069","","","","","","0.972","","","","has coordinates,has Fobs","201974","2020-10-21","18:00:00",""
"2215302","15.6505","0.0019","15.6505","0.0019","5.012","0.0014","90","","90","","120","","1063.2","0.3","293","2","293","2","","","","","","","","5","P 31","P 31","144","","Poly[(μ~3~-N,N-dibenzyldithiocarbamato-κ^4^S,S':S:S')silver(I)]","","- C15 H14 Ag N S2 -","- C15 H14 Ag N S2 -","- C45 H42 Ag3 N3 S6 -","3","1","XU2287","Xia Yin; Mu-Biao Xie; Wei-Guang Zhang; Jun Fan","Poly[(μ~3~-<i>N</i>,<i>N</i>-dibenzyldithiocarbamato-κ^4^<i>S</i>,<i>S</i>':<i>S</i>:<i>S</i>')silver(I)]","Acta Crystallographica Section E","2007","63","9","m2273","m2273","10.1107/S1600536807035180","","","0.71073","MoKα","","0.099","0.045","","","0.065","0.08","","","","","","1.001","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2222960","9.7915","0.0003","9.7915","0.0003","13.8581","0.0005","90","","90","","120","","1150.62","0.06","100","2","100","2","","","","","","","","5","P 31","P 31","144","Butoxymethionyldiazomethane","<i>tert</i>-Butyl <i>N</i>-[1-diazoacetyl-3-(methylsulfanyl)propyl]carbamate","","- C11 H19 N3 O3 S -","- C11 H19 N3 O3 S -","- C33 H57 N9 O9 S3 -","3","1","AT2855","Mehmood, Tahir; Zaidi, Javid H.; Jones, Peter G.","<i>tert</i>-Butyl <i>N</i>-[1-diazoacetyl-3-(methylsulfanyl)propyl]carbamate","Acta Crystallographica Section E","2009","65","9","o2120","o2121","10.1107/S1600536809030815","","","1.54184","CuKα","","0.0229","0.0227","","","0.0602","0.0604","","","","","","1.051","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2223668","16.3795","0.0004","16.3795","0.0004","17.4232","0.0006","90","","90","","120","","4048.2","0.2","100","","100","","","","","","","","","5","P 31","P 31","144","","<i>catena</i>-Poly[[sodium-di-μ-β-D-glucose] chloride]","","- C12 H24 Cl Na O12 -","- C12 H24 Cl Na O12 -","- C108 H216 Cl9 Na9 O108 -","9","3","CI2906","Wong, K. C.; Hamid, Abdul; Baharuddin, S.; Quah, Ching Kheng; Fun, Hoong-Kun","<i>catena</i>-Poly[[sodium-di-μ-β-<small>D</small>-glucose] chloride]","Acta Crystallographica Section E","2009","65","11","m1308","m1309","10.1107/S1600536809039993","","","0.71073","MoKα","","0.0464","0.0416","","","0.1068","0.1106","","","","","","1.059","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2229707","9.56","0.0004","9.56","0.0004","11.2569","0.0005","90","","90","","120","","890.97","0.07","123","2","123","2","","","","","","","","3","P 31","P 31","144","","2-Methyl-4-phenyl-3,4-dihydroquinazoline","","- C15 H14 N2 -","- C15 H14 N2 -","- C45 H42 N6 -","3","1","IM2274","Valkonen, Arto; Kolehmainen, Erkki; Zakrzewska, Anna; Skotnicka, Agnieszka; Gawinecki, Ryszard","2-Methyl-4-phenyl-3,4-dihydroquinazoline","Acta Crystallographica Section E","2011","67","4","o923","o924","10.1107/S1600536811009664","","","0.71073","MoKα","","0.0626","0.0464","","","0.0893","0.0953","","","","","","1.055","","","","has coordinates,has Fobs","201978","2020-10-21","18:00:00",""
"2230096","9.7894","0.0019","9.7894","0.0019","10.483","0.002","90","","90","","120","","870","0.3","293","2","293","2","","","","","","","","5","P 31","P 31","144","","Poly[{μ~3~-3-[4-(1<i>H</i>-imidazol-1-ylmethyl)phenyl]prop-2-enoato- κ<i>N</i>:η^2^:κ<i>O</i>}copper(I)]","","- C13 H11 Cu N2 O2 -","- C13 H11 Cu N2 O2 -","- C39 H33 Cu3 N6 O6 -","3","1","NG5155","Lou, Benyong","Poly[{μ~3~-3-[4-(1<i>H</i>-imidazol-1-ylmethyl)phenyl]prop-2-enoato-κ<i>N</i>:η^2^:κ<i>O</i>}copper(I)]","Acta Crystallographica Section E","2011","67","5","m640","","10.1107/S1600536811015005","","","0.71073","MoKα","","0.0478","0.042","","","0.1005","0.1046","","","","","","1.032","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2233563","10.1178","0.0007","10.1178","0.0007","8.9971","0.0008","90","","90","","120","","797.64","0.11","293","2","293","2","","","","","","","","4","P 31","P 31","144","","1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid","","- C11 H11 N3 O2 -","- C11 H11 N3 O2 -","- C33 H33 N9 O6 -","3","1","LR2044","Wang, Gai-Gai; Zhao, Hong","1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid","Acta Crystallographica Section E","2012","68","2","o322","","10.1107/S1600536811056297","","","0.71073","MoKα","","0.0937","0.0531","","","0.1007","0.1145","","","","","","0.977","","","","has coordinates,has Fobs","201979","2020-10-21","18:00:00",""
"2234274","8.9579","0.0006","8.9579","0.0006","21.187","0.003","90","","90","","120","","1472.4","0.3","273","2","273","2","","","","","","","","4","P 31","P 31","144","(<i>R</i>)-1,1'-Binaphthalene-2,2'-diol‒ (<i>Z</i>)-<i>N</i>-ethylethanimine <i>N</i>-oxide (1/1)","(<i>R</i>)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol‒ (<i>Z</i>)-<i>N</i>-ethylethanimine <i>N</i>-oxide (1/1)","","- C24 H23 N O3 -","- C24 H23 N O3 -","- C72 H69 N3 O9 -","3","1","IS5033","Shao, Bo; Wang, Hai-Bin","(<i>R</i>)-1,1'-Binaphthalene-2,2'-diol‒(<i>Z</i>)-<i>N</i>-ethylideneethanamine <i>N</i>-oxide (1/1)","Acta Crystallographica Section E","2012","68","4","o948","","10.1107/S1600536812007477","","","0.71073","MoKα","","0.0559","0.0529","","","0.1136","0.1152","","","","","","1.189","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2241901","14.4357","0.0009","14.4357","0.0009","6.0404","0.0005","90","","90","","120","","1090.11","0.13","123","2","123","2","","","","","","","","3","P 31","P 31","144","","2,4-Di-<i>tert</i>-butyl-6-(hydroxymethyl)phenol","","- C15 H24 O2 -","- C15 H24 O2 -","- C45 H72 O6 -","3","1","LH5825","Aranburu Leiva, Ane I.; Benjamin, Sophie L.; Langley, Stuart K.; Mewis, Ryan E.","Crystal structure of 2,4-di-<i>tert</i>-butyl-6-(hydroxymethyl)phenol","Acta Crystallographica Section E","2016","72","11","1614","1617","10.1107/S2056989016016753","","","0.71073","MoKα","","0.0455","0.0416","","","0.0877","0.0893","","","","","","1.082","","","","has coordinates,has Fobs","187568","2020-10-21","18:00:00",""
"2310678","5.49","","5.49","","21.21","","90","","90","","120","","553.625","","","","","","","","","","","","","4","P 31","P 31","144","","Fe3 ((Fe Si) O4 (O H)5)","","- Fe4 H5 O9 Si -","- Fe4 O9 Si -","- Fe12 O27 Si3 -","3","1","","Steadman, R.; Nuttall, P.M.","Polymorphism in cronstedtite","Acta Crystallographica (1,1948-23,1967)","1963","16","","1","8","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310732","4.325","","4.325","","8.317","","90","","90","","120","","134.732","","","","","","","","","","","","","2","P 31","P 31","144","","","","- B2 O3 -","- B2 O3 -","- B6 O9 -","3","1","","Berger, S.V.","The Crystal Structure of B2 O3","Acta Crystallographica (1,1948-23,1967)","1952","5","","389","389","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2311266","12.094","0.004","12.094","0.004","8.551","0.003","90","","90","","120","","1083.1","0.6","100","2","100","2","","","","","","","","3","P 31","P 31","144","","","","- C19 H18 N2 -","- C19 H18 N2 -","- C57 H54 N6 -","3","1","","Parsons, Simon; Flack, Howard D.; Wagner, Trixie","Use of intensity quotients and differences in absolute structure refinement.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2013","69","Pt 3","249","259","10.1107/S2052519213010014","","","1.54178","CuKα","","0.0319","0.0319","","","0.083","0.083","","","","","","1.1","","","","has coordinates","245742","2020-10-21","18:00:00",""
"4002257","18.937","","18.937","","12.484","","90","","90","","120","","3877.1","","","","","","","","","","","","","4","P 31","P 31","144","","K5 (Co W12 O40) (H2 O)20","","- Co K2 O52 W12 -","- Co K2 O52 W12 -","- Co3 K6 O156 W36 -","3","1","","Muncaster, G.; Thomas, J.M.; Catlow, C.R.A.; Sankar, G.; Coles, S.J.; Hursthouse, M.","The local structure of tetrahedral Co(III): a detailed crystal structure investigation of K5 Co(III) W12 O40 . 20(H2 O)","Chemistry of Materials (1,1989-)","2000","12","","16","18","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4002845","12.0903","0.0014","12.0903","0.0014","7.5333","0.0009","90","","90","","120","","953.65","0.19","90","2","90","2","","","","","","","","5","P 31","P 31","144","Co3(HCOO)5Cl(OH2)","Co3(HCOO)5Cl(OH2)","","- C5 H7 Cl Co3 O11 -","- C5 H7 Cl Co3 O11 -","- C15 H21 Cl3 Co9 O33 -","3","1","","Greenfield, Joshua T.; Unger, Colin D.; Chen, Michael; Izquierdo, Nezhueyotl; Woo, Katherine E.; Garlea, V. Ovidiu; Kamali, Saeed; Kovnir, Kirill","A Series of Chiral, Polar, Homospin Topological Ferrimagnets: M3(OOCH)5Cl(OH2) (M = Fe, Co, Ni)","Chemistry of Materials","2017","29","18","7716","","10.1021/acs.chemmater.7b01755","","","0.71073","MoKα","","0.0298","0.0262","","","0.0542","0.0554","","","","","","1.052","","","","has coordinates","201747","2020-10-21","18:00:00",""
"4002846","11.9286","0.0005","11.9286","0.0005","7.3887","0.0004","90","","90","","120","","910.5","0.07","90","2","90","2","","","","","","","","5","P 31","P 31","144","Ni3(HCOO)5Cl(OH2)","Ni3(HCOO)5Cl(OH2)","","- C5 H7 Cl Ni3 O11 -","- C5 H7 Cl Ni3 O11 -","- C15 H21 Cl3 Ni9 O33 -","3","1","","Greenfield, Joshua T.; Unger, Colin D.; Chen, Michael; Izquierdo, Nezhueyotl; Woo, Katherine E.; Garlea, V. Ovidiu; Kamali, Saeed; Kovnir, Kirill","A Series of Chiral, Polar, Homospin Topological Ferrimagnets: M3(OOCH)5Cl(OH2) (M = Fe, Co, Ni)","Chemistry of Materials","2017","29","18","7716","","10.1021/acs.chemmater.7b01755","","","0.7749","synchrotron","","0.0748","0.0572","","","0.121","0.1283","","","","","","1.064","","","","has coordinates","201747","2020-10-21","18:00:00",""
"4002847","12.2116","0.0003","12.2116","0.0003","7.5739","0.0002","90","","90","","120","","978.13","0.04","100","2","100","2","","","","","","","","5","P 31","P 31","144","Fe3(HCOO)5Cl(OH2)","Fe3(HCOO)5Cl(OH2)","","- C5 H7 Cl Fe3 O11 -","- C5 H7 Cl Fe3 O11 -","- C15 H21 Cl3 Fe9 O33 -","3","1","","Greenfield, Joshua T.; Unger, Colin D.; Chen, Michael; Izquierdo, Nezhueyotl; Woo, Katherine E.; Garlea, V. Ovidiu; Kamali, Saeed; Kovnir, Kirill","A Series of Chiral, Polar, Homospin Topological Ferrimagnets: M3(OOCH)5Cl(OH2) (M = Fe, Co, Ni)","Chemistry of Materials","2017","29","18","7716","","10.1021/acs.chemmater.7b01755","","","0.71073","MoKα","","0.0338","0.028","","","0.0508","0.052","","","","","","1.04","","","","has coordinates","201747","2020-10-21","18:00:00",""
"4020451","8.976","0.003","8.976","0.003","17.269","0.005","90","","90","","120","","1204.9","0.7","150","2","","","","","","","","","","4","P 31","P 31","144","","","","- C17 H16 N2 O6 -","- C17 H16 N2 O6 -","- C51 H48 N6 O18 -","3","1","","Pham, Tien Q.; Pyne, Stephen G.; Skelton, Brian W.; White, Allan H.","Synthesis of Carbocyclic Hydantocidins via Regioselective and Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions to 5-Methylenehydantoins","Journal of Organic Chemistry","2005","70","16","6369","6377","10.1021/jo050827h","","","","","","","","","","","","","","","","","","","","","has coordinates","273005","2022-02-17","12:51:48",""
"4020807","9.8807","0.0004","9.8807","0.0004","14.949","0.001","90","","90","","120","","1263.92","0.11","293","2","293","2","","","","","","","","4","P 31","P 31","144","pipecolate derivative","","","- C15 H25 N O4 -","- C15 H25 N O4 -","- C45 H75 N3 O12 -","3","1","","J. Marin; C. Didierjean; A. Aubry; J.-R. Casimir; J.-P. Briand; G. Guichard","Synthesis of Enantiopure 4-Hydroxypipecolate and 4-Hydroxylysine Derivatives from a Common 4,6-Dioxopiperidinecarboxylate Precursor","Journal of Organic Chemistry","2004","69","","130","141","10.1021/jo0353886","","","","","","","","","","","","","","","","","","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4021449","11.08","0.002","11.08","0.001","9.6707","0.0011","90","","90","","120","","1028.2","0.2","293","1","","","","","","","","","synthesised by authors","5","P 31","P 31","144","","3-t-Butylsulfinamyl-1-indanone","","- C13 H17 N O2 S -","- C13 H17 N O2 S -","- C39 H51 N3 O6 S3 -","3","1","","Anna Arefalk; Johan Wannberg; Mats Larhed; Anders Hallberg","Stereoselective Synthesis of 3-Aminoindan-1-ones and Subsequent Incorporation into HIV-1 Protease Inhibitors","Journal of Organic Chemistry","2006","71","","1265","1268","10.1021/jo0521504","","","0.71073","MoKα","","0.1411","0.0961","","","0.1897","0.2158","","","","","","1.067","","","","has coordinates","277842","2022-09-14","20:33:35",""
"4021606","10.556","","10.556","","16.477","","90","","90","","120","","1590","","180","2","180","2","","","","","","","","5","P 31","P 31","144","","","","- C19 H29 N O3 S3 -","- C19 H29 N O3 S3 -","- C57 H87 N3 O9 S9 -","3","1","","Helen F. Sneddon; Alexandra van den Heuvel; Anna K. H. Hirsch; Richard A. Booth; David M. Shaw; Matthew J. Gaunt; Steven V. Ley","Double Conjugate Addition of Dithiols to Propargylic Carbonyl Systems To Generate Protected 1,3-Dicarbonyl Compounds","Journal of Organic Chemistry","2006","71","","2715","2725","10.1021/jo052514s","","","0.71073","MoKα","","0.0435","0.038","","","0.1063","0.113","","","","","","1.174","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4023034","13.416","0.0007","13.416","0.0007","8.1117","0.0005","90","","90","","120","","1264.41","0.12","293","2","293","2","","","","","","","","3","P 31","P 31","144","2,6-di(quinolin-8-yl)pyridine","","","- C23 H15 N3 -","- C23 H15 N3 -","- C69 H45 N9 -","3","1","","Michael Jäger; Lars Eriksson; Jonas Bergquist; Olof Johansson","Synthesis and Characterization of 2,6-Di(quinolin-8-yl)pyridines. New Ligands for Bistridentate Ru^II^ Complexes with Microsecond Luminescent Lifetimes","Journal of Organic Chemistry","2007","72","","10227","10230","10.1021/jo7015373","","","0.71073","MoKα","","0.0413","0.032","","","0.0726","0.0763","","","","","","0.995","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4023381","12.589","0.0018","12.589","0.0018","29.785","0.006","90","","90","","120","","4088.1","1.2","173","2","173","2","","","","","","","","3","P 31","P 31","144","","","","- C29 H34 O9 -","- C29 H34 O9 -","- C174 H204 O54 -","6","2","","W. Sean Fyvie; Mark W. Peczuh","Diastereoselectivity in Epoxidation of Carbohydrate Fused [13]-Macro-dilactones","Journal of Organic Chemistry","2008","73","","3626","3629","10.1021/jo800027y","","","0.71073","MoKα","","0.1404","0.0626","","","0.1032","0.1247","","","","","","1.042","","","","has coordinates","178412","2020-10-21","18:00:00",""
"4027840","10.515","0.002","10.515","0.002","6.565","0.003","90","","90","","120","","628.6","0.3","130","2","130","2","","","","","","","","3","P 31","P 31","144","","","","- C9 H16 O -","- C9 H16 O -","- C27 H48 O3 -","3","1","","Shinn Dee Yeoh; Colin E. Skene; Jonathan M. White","Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling Constants of α- and β-Nopinol","Journal of Organic Chemistry","2013","78","","311","319","10.1021/jo3020243","","","0.71073","MoKα","","0.0598","0.0421","","","0.0701","0.0781","","","","","","0.885","","","","has coordinates","178457","2020-10-21","18:00:00",""
"4028183","11.6678","0.0014","11.6678","0.0014","9.4235","0.0006","90","","90","","120","","1111","0.2","123","","123","","","","","","","","","4","P 31","P 31","144","","","","- C16 H15 I O2 -","- C16 H15 I O2 -","- C48 H45 I3 O6 -","3","1","","Mekhman S. Yusubov; Roza Y. Yusubova; Victor N. Nemykin; Viktor V. Zhdankin","Preparation and x-ray Structural Study of 1-Arylbenziodoxolones","Journal of Organic Chemistry","2013","78","","3767","3773","10.1021/jo400212u","","","0.71075","MoKα","","0.0876","0.0446","","0.0921","0.068","0.0921","","","","","","0.9816","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4029232","10.278","0.005","10.278","0.005","11.406","0.007","90","","90","","120","","1043.5","1","293","2","293","2","","","","","","","","7","P 31","P 31","144","","","","- C11 H9 Cl F4 N2 O S -","- C11 H9 Cl F4 N2 O S -","- C33 H27 Cl3 F12 N6 O3 S3 -","3","1","","Yang, Kai; Liu, Li-Juan; Liu, Jin-Tao","The synthesis and strecker reaction of 2-chlorotetrafluoroethanesulfinyl ketimines.","The Journal of organic chemistry","2014","79","7","3215","3220","10.1021/jo500008e","","","0.71073","MoKα","","0.0503","0.0466","","","0.1234","0.1274","","","","","","1.068","","","","has coordinates,has disorder","178471","2020-10-21","18:00:00",""
"4030604","11.2376","0.0008","11.2376","0.0008","9.301","0.001","90","","90","","120","","1017.2","0.15","","","293","","","","","","","","","4","P 31","P 31","144","","","","- N5 O15 Rb2 Y -","- N5 O15 Rb2 Y -","- N15 O45 Rb6 Y3 -","3","1","","Manek, E.; Meyer, G.","Ternary rubidium rare-earth nitrates: Rb3[M2(NO3)9] (M = La, Pr-Sm) and Rb2[M(NO3)5] (M = Eu-Lu, Y)","European Journal of Solid State and Inorganic Chemistry","1993","30","","883","894","","","x-ray","0.71073","MoKα","","","0.1209","","","0.072","","","","","","","","","","","has coordinates","178485","2020-10-21","18:00:00",""
"4031167","15.15","0.004","15.15","","5.685","0.002","90","","90","","120","","1130","0.5","100","","100","","","","","","","","","3","P 31","P 31","144","","","","- C14 H22 O5 -","- C14 H22 O5 -","- C42 H66 O15 -","3","1","","Shaw, Scott A.; Balasubramanian, Balu; Bonacorsi, Samuel; Cortes, Janet Caceres; Cao, Kevin; Chen, Bang-Chi; Dai, Jun; Decicco, Carl; Goswami, Animesh; Guo, Zhiwei; Hanson, Ronald; Humphreys, W. Griffith; Lam, Patrick Y. S.; Li, Wenying; Mathur, Arvind; Maxwell, Brad D.; Michaudel, Quentin; Peng, Li; Pudzianowski, Andrew; Qiu, Feng; Su, Shun; Sun, Dawn; Tymiak, Adrienne A.; Vokits, Benjamin P.; Wang, Bei; Wexler, Ruth; Wu, Dauh-Rurng; Zhang, Yingru; Zhao, Rulin; Baran, Phil S.","Synthesis of Biologically Active Piperidine Metabolites of Clopidogrel: Determination of Structure and Analyte Development.","The Journal of organic chemistry","2015","80","14","7019","7032","10.1021/acs.joc.5b00632","","x-ray","1.54178","CuKα","","0.121","0.1168","","","0.2844","0.2944","","","","","","1.294","","","","has coordinates","152872","2020-10-21","18:00:00",""
"4031795","11.239","","11.239","","9.419","","90","","90","","120","","1030.36","","","","","","","","","","","","","4","P 31","P 31","144","","Rb2 Y (N O3)5","","- N5 O15 Rb2 Y -","- N5 O15 Rb2 Y -","- N15 O45 Rb6 Y3 -","3","1","","Manek, E.; Meyer, G.","Ternary rubidium rare-earth nitrates: Rb3 (M2 (N O3)9) (M= lanthanum, praseodymium, samarium) and Rb2 (M (N O3)5) (M= europium, lutetium, yttrium)","European Journal of Solid State Inorganic Chemistry","1993","30","","883","894","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4033469","18.8918","0.0003","18.8918","0.0003","6.39506","0.00013","90","","90","","120","","1976.61","0.06","100","0.12","100","0.12","","","","","","","","3","P 31","P 31","144","","","","- C30 H32 O5 -","- C30 H32 O5 -","- C90 H96 O15 -","3","1","","Hedberg, Christinne; Estrup, Morten; Eikeland, Espen Z.; Jensen, Henrik H.","Vinyl Grignard-Mediated Stereoselective Carbocyclization of Lactone Acetals.","The Journal of organic chemistry","2018","83","4","2154","2165","10.1021/acs.joc.7b03079","","x-ray","0.71073","MoKα","K-L~3~","0.0635","0.0532","","","0.1469","0.1554","","","","","","1.078","","","","has coordinates","227545","2020-10-21","18:00:00",""
"4034087","9.7128","0.0017","9.7128","0.0017","12.1114","0.0018","90","","90","","120","","989.5","0.3","173","2","173","2","","","","","","","","4","P 31","P 31","144","","","","- C17 H13 N S -","- C17 H13 N S -","- C51 H39 N3 S3 -","3","1","","Lee, Woohyeong; Shin, Changhoon; Park, Soo Eun; Joo, Jung Min","Regio- and Stereoselective Synthesis of Thiazole-Containing Triarylethylenes by Hydroarylation of Alkynes.","The Journal of organic chemistry","2019","84","20","12913","12924","10.1021/acs.joc.9b01619","","","0.71073","MoKα","","0.0316","0.0291","","","0.0708","0.0727","","","","","","1.05","","","","has coordinates","222648","2020-10-21","18:00:00",""
"4034345","14.4545","0.0004","14.4545","0.0004","11.1066","0.0004","90","","90","","120","","2009.64","0.11","93","","93","","","","","","","","","6","P 31","P 31","144","","","","- C23 H29 F3 N2 O9 S2 -","- C23 H29 F3 N2 O9 S2 -","- C69 H87 F9 N6 O27 S6 -","3","1","","Kaneko, Hiroki; Takahashi, Shunsuke; Kogure, Noriyuki; Kitajima, Mariko; Takayama, Hiromitsu","Asymmetric Total Synthesis of Fawcettimine-Type Lycopodium Alkaloid, Lycopoclavamine-A.","The Journal of organic chemistry","2019","84","9","5645","5654","10.1021/acs.joc.9b00586","","","1.54187","CuKα","","0.1971","0.1076","","","0.228","0.3012","","","","","","1.369","","","","has coordinates","222884","2020-10-21","18:00:00",""
"4034803","13.5592","0.0003","13.5592","0.0003","5.6888","0.0002","90","","90","","120","","905.77","0.04","173","2","173","2","","","","","","","","3","P 31","P 31","144","","","","- C14 H18 O2 -","- C14 H18 O2 -","- C42 H54 O6 -","3","1","","Scholl, Katie; Dillashaw, John; Timpy, Evan; Lam, Yu-Hong; DeRatt, Lindsey; Benton, Tyler R.; Powell, Jacqueline P.; Houk, K. N.; Morgan, Jeremy B.","Quinine-Promoted, Enantioselective Boron-Tethered Diels-Alder Reaction by Anomeric Control of Transition-State Conformation.","The Journal of organic chemistry","2018","83","10","5756","5765","10.1021/acs.joc.8b00938","","","1.54178","CuKα","","0.028","0.0279","","","0.0727","0.0728","","","","","","1.07","","","","has coordinates","226323","2020-10-21","18:00:00",""
"4035153","9.9808","0.0003","9.9808","0.0003","9.5853","0.0003","90","","90","","120","","826.93","0.04","100","0.1","100","0.1","","","","","","","","5","P 31","P 31","144","","","","- C11 H12 Cl N O2 -","- C11 H12 Cl N O2 -","- C33 H36 Cl3 N3 O6 -","3","1","","Bisz, Elwira; Piontek, Aleksandara; Dziuk, Błażej; Szostak, Roman; Szostak, Michal","Barriers to Rotation in ortho-Substituted Tertiary Aromatic Amides: Effect of Chloro-Substitution on Resonance and Distortion.","The Journal of organic chemistry","2018","83","6","3159","3163","10.1021/acs.joc.8b00019","","","0.71073","MoKα","","0.0303","0.0281","","","0.067","0.0678","","","","","","1.089","","","","has coordinates,has disorder","226633","2020-10-21","18:00:00",""
"4037371","10.3861","0.001","10.3861","0.001","19.4684","0.0018","90","","90","","120","","1818.7","0.3","298","2","298","2","","","","","","","","4","P 31","P 31","144","","(3R*,4S*)-3-methyl-4-(5-((trimethylsilyl)oxy)-5H-dibenzo[a,d][7]annulen- 5-yl)chroman-2-one","","- C28 H28 O3 Si -","- C28 H28 O3 Si -","- C84 H84 O9 Si3 -","3","1","","Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko","Electroreductive Intermolecular Coupling of Coumarins with Benzophenones: Synthesis of 4-(2-Hydroxyphenyl)-5,5-diaryl-γ-butyrolactones, 2-(2,2-Diaryl-2,3-dihydrobenzofuran-3-yl)acetic Acids, and 4-(Diarylmethyl)coumarins.","The Journal of organic chemistry","2016","81","22","11043","11056","10.1021/acs.joc.6b02056","","","0.71075","MoKα","","0.0892","0.0413","","","0.0536","0.0583","","","","","","1.004","","","","has coordinates","236030","2020-10-21","18:00:00",""
"4037662","7.0167","0.0005","7.0167","0.0005","5.4894","0.0003","90","","90","","120","","234.06","0.03","173","","173","","","","","","","","","4","P 31","P 31","144","","gamma glycine","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Brunner, Henri; Tsuno, Takashi; Balázs, Gábor","Chiral Selectivity in the Achiral Amino Acid Glycine.","The Journal of organic chemistry","2019","","","","","10.1021/acs.joc.9b02726","","x-ray","0.71073","MoKα","","0.0377","0.0354","","","0.0797","0.0806","","","","","","1.119","","","","has coordinates","245171","2020-10-21","18:00:00",""
"4038254","8.652","0.0002","8.652","0.0002","19.0082","0.0006","90","","90","","120","","1232.27","0.06","149","2","149","2","","","","","","","","4","P 31","P 31","144","","","","- C19 H19 N O4 -","- C19 H19 N O4 -","- C57 H57 N3 O12 -","3","1","","Maertens, Gaetan; Deruer, Elsa; Denis, Maxime; Canesi, Sylvain","Common Strategy for the Synthesis of Some Strychnos Indole Alkaloids.","The Journal of organic chemistry","2020","","","","","10.1021/acs.joc.0c00572","","","1.54178","CuKα","","0.0332","0.0319","","","0.0797","0.0807","","","","","","1.049","","","","has coordinates","250736","2020-10-21","18:00:00",""
"4061396","29.025","0.004","29.025","0.004","12.17","0.002","90","","90","","120","","8879","2","125","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C38 H58 N2 O Ti -","- C38 H58 N2 O Ti -","- C342 H522 N18 O9 Ti9 -","9","3","","","","Organometallics","2005","","","","","10.1021/om049318g","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"4069162","11.3556","0.0003","11.3556","0.0003","26.4314","0.0014","90","","90","","120","","2951.69","0.19","173","2","173","2","","","","","","","","6","P 31","P 31","144","","","","- C47 H47 Fe O2 P2 Rh -","- C47 H47 Fe O2 P2 Rh -","- C141 H141 Fe3 O6 P6 Rh3 -","3","1","","Axtell, Alex T.; Klosin, Jerzy; Whiteker, Gregory T.; Cobley, Christopher J.; Fox, Martin E.; Jackson, Mark; Abboud, Khalil A.","Bridging Group Effects in Chelating Bis(2,5-diphenylphospholane) Ligands for Rhodium-Catalyzed Asymmetric Hydroformylation","Organometallics","2009","28","10","2993","","10.1021/om9000583","","","0.71073","MoKα","","0.0277","0.0243","","","0.0549","0.0556","","","","","","0.986","","","","has coordinates,has disorder","178580","2020-10-21","18:00:00",""
"4076510","9.2617","0.0004","9.2617","0.0004","20.5439","0.0009","90","","90","","120","","1526.14","0.11","291","2","291","2","","","","","","","","4","P 31","P 31","144","","","","- C24 H25 N3 S -","- C24 H25 N3 S -","- C72 H75 N9 S3 -","3","1","","Makhloufi, Abdelaziz; Frank, Walter; Ganter, Christian","Diamino- and Mixed Amino‒Amido-N-Heterocyclic Carbenes Based on Triazine Backbones","Organometallics","2012","31","5","2001","","10.1021/om201275z","","","0.71073","MoKα","","0.0649","0.0553","","","0.1378","0.1437","","","","","","1.076","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4076865","18.6124","0.0005","18.6124","0.0005","7.8924","0.0003","90","","90","","120","","2367.8","0.13","153","2","153","2","","","","","","","","5","P 31","P 31","144","","2,5[eta(6)-C6H6Fe(2,3-Et2C2B4H3)-5-]2 C4H2S","","- C28 H50 B8 Fe2 S -","- C28 H30 B8 Fe2 S -","- C84 H90 B24 Fe6 S3 -","3","1","","Russell, J. Monte; Sabat, Michal; Grimes, Russell N.","Organotransition-Metal Metallacarboranes. 59.1Synthesis and Linkage of Boron-Functionalized Ferracarborane Clusters","Organometallics","2002","21","20","4113","","10.1021/om020158n","","","0.71073","MoKα","","0.0324","0.0301","","","0.0721","0.0727","","","","","","0.979","","","","has coordinates","178657","2020-10-21","18:00:00",""
"4079575","14.4884","0.0005","14.4884","0.0005","14.8018","0.0008","90","","90","","120","","2690.8","0.2","223","","","","","","","","","","LOC ETH Zurich","5","P 31","P 31","144","","","","- C32 H27 B F18 O3 -","- C32 H25 B F18 O3 -","- C96 H75 B3 F54 O9 -","3","1","","Lai, Yu-Ying; Bornand, Marc; Chen, Peter","Homogeneous Model Complexes for Supported Rhenia Metathesis Catalysts","Organometallics","2012","31","21","7558","","10.1021/om300852s","","","0.71073","MoKα","","0.1229","0.0909","","","0.2249","0.2505","","","","","","1.459","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4080427","11.845","0.0004","11.845","0.0004","11.7329","0.0009","90","","90","","120","","1425.63","0.13","100","2","100","2","","","","","","","synthesis as described","5","P 31","P 31","144","","","","- C19 H25 Cl2 P Ru -","- C19 H25 Cl2 P Ru -","- C57 H75 Cl6 P3 Ru3 -","3","1","","Aznar, Rosario; Grabulosa, Arnald; Mannu, Alberto; Muller, Guillermo; Sainz, Daniel; Moreno, Virtudes; Font-Bardia, Mercè; Calvet, Teresa; Lorenzo, Julia","[RuCl2(η6-p-cymene)(P*)] and [RuCl2(κ-P*-η6-arene)] Complexes ContainingP-Stereogenic Phosphines. Activity in Transfer Hydrogenation and Interactions with DNA","Organometallics","2013","32","8","2344","","10.1021/om3012294","","x-ray","0.7107","MoKα","","0.0389","0.0327","","","0.0634","0.0656","","","","","","1.031","","","","has coordinates,has disorder","178693","2020-10-21","18:00:00",""
"4082463","18.2343","0.0004","18.2343","0.0004","11.9109","0.0002","90","","90","","120","","3429.68","0.12","140","2","140","2","","","","","","","","6","P 31","P 31","144","","","","- C48 H70 B Li O2 P2 -","- C48 H70 B Li O2 P2 -","- C144 H210 B3 Li3 O6 P6 -","3","1","","Parker, Evelyne; Cramer, Nicolai","Asymmetric Rhodium(I)-Catalyzed C‒C Activations with Zwitterionic Bis-phospholane Ligands","Organometallics","2014","33","3","780","","10.1021/om4011627","","","1.54178","CuKα","","0.048","0.0473","","","0.1303","0.131","","","","","","1.114","","","","has coordinates,has disorder","178713","2020-10-21","18:00:00",""
"4086328","15.4739","0.0005","15.4739","0.0005","11.8879","0.0005","90","","90","","120","","2465.1","0.15","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C35 H47 Ir O2 P2 -","- C35 H47 Ir O2 P2 -","- C105 H141 Ir3 O6 P6 -","3","1","","Edouard, Guy A.; Kelley, Paul; Herbert, David E.; Agapie, Theodor","Aryl Ether Cleavage by Group 9 and 10 Transition Metals: Stoichiometric Studies of Selectivity and Mechanism","Organometallics","2015","","","","","10.1021/acs.organomet.5b00710","","","0.71073","MoKα","","0.0333","0.0249","","","0.0404","0.0421","","","","","","0.907","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4086329","15.5042","0.0007","15.5042","0.0007","11.8599","0.0008","90","","90","","120","","2468.9","0.2","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C35 H50 O P2 Pt -","- C35 H50 O P2 Pt -","- C105 H150 O3 P6 Pt3 -","3","1","","Edouard, Guy A.; Kelley, Paul; Herbert, David E.; Agapie, Theodor","Aryl Ether Cleavage by Group 9 and 10 Transition Metals: Stoichiometric Studies of Selectivity and Mechanism","Organometallics","2015","","","","","10.1021/acs.organomet.5b00710","","","0.71073","MoKα","","0.0294","0.0234","","","0.04","0.0411","","","","","","0.98","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4101209","16.803","0.004","16.803","0.004","5.941","0.001","90","","90","","120","","1452.7","0.5","303","2","303","2","","","","","","","","4","P 31","P 31","144","","","","- C18 H33 N O4 -","- C18 H33 N O4 -","- C54 H99 N3 O12 -","3","1","","","","Journal of the American Chemical Society","2006","","","","","10.1021/ja057012a","","","","","","","","","","","","","","","","","","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4101714","9.5123","0.0004","9.5123","0.0004","26.472","0.003","90","","90","","120","","2074.4","0.3","100","2","100","2","","","","","","","","5","P 31","P 31","144","DLT3_258","","","- C22 H20 N4 Pb3 S6 -","- C22 H20 N4 Pb3 S6 -","- C66 H60 N12 Pb9 S18 -","3","1","","Turner, Dayna L.; Vaid, Thomas P.; Stephens, Peter W.; Stone, Kevin H.; DiPasquale, Antonio G.; Rheingold, Arnold L.","Semiconducting lead-sulfur-organic network solids.","Journal of the American Chemical Society","2008","130","1","14","15","10.1021/ja0770983","","","0.71073","MoKα","","0.0511","0.035","","","0.0573","0.0613","","","","","","1.033","","","","has coordinates,has disorder","204147","2020-10-21","18:00:00",""
"4105244","14.0829","0.0003","14.0829","0.0003","5.9129","0.0003","90","","90","","120","","1015.58","0.06","150","","150","","","","","","","","Synthesized by the authors. See text","4","P 31","P 31","144","","","","- C16 H15 Cl O -","- C16 H15 Cl O -","- C48 H45 Cl3 O3 -","3","1","","Lucie E. Zimmer; André B. Charette","Enantioselective Synthesis of 1,2,3-Trisubstituted Cyclopropanes Usinggem-Dizinc Reagents","Journal of the American Chemical Society","2009","131","","15624","15626","10.1021/ja906033g","","","1.54178","CuKα","","0.0605","0.0597","","","0.1567","0.1574","","","","","","1.04","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4106093","9.9517","0.0006","9.9517","0.0006","21.757","0.002","90","","90","","120","","1866.1","0.2","140","2","140","2","","","","","","","","5","P 31","P 31","144","","","","- C28 H35 Li N2 O2 -","- C28 H35 Li N2 O2 -","- C84 H105 Li3 N6 O6 -","3","1","","Peng Ren; Oleg Vechorkin; Kim von Allmen; Rosario Scopelliti; Xile Hu","A Structure-Activity Study of Ni-Catalyzed Alkyl-Alkyl Kumada Coupling. Improved Catalysts for Coupling of Secondary Alkyl Halides","Journal of the American Chemical Society","2011","133","","7084","7095","10.1021/ja200270k","","","0.71073","MoKα","","0.088","0.0548","","","0.0957","0.1046","","","","","","0.944","","","","has coordinates","178806","2020-10-21","18:00:00",""
"4106546","10.62017","0.00015","10.62017","0.00015","9.84171","0.00014","90","","90","","120","","961.31","0.02","293","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C11 H11 N O5 Sr -","- C11 H11 N O5 Sr -","- C33 H33 N3 O15 Sr3 -","3","1","","Chen Pan; Jiangpu Nan; Xueliang Dong; Xiao-Ming Ren; Wanqin Jin","A Highly Thermally Stable Ferroelectric Metal-Organic Framework and Its Thin Film with Substrate Surface Nature Dependent Morphology","Journal of the American Chemical Society","2011","133","","12330","12333","10.1021/ja2031568","","","1.54184","CuKα","","0.0242","0.0242","","","0.0642","0.0642","","","","","","1.071","","","","has coordinates","178811","2020-10-21","18:00:00",""
"4106547","10.6396","0.0003","10.6396","0.0003","9.8731","0.0003","90","","90","","120","","967.91","0.05","403","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C11 H11 N O5 Sr -","- C11 H11 N O5 Sr -","- C33 H33 N3 O15 Sr3 -","3","1","","Chen Pan; Jiangpu Nan; Xueliang Dong; Xiao-Ming Ren; Wanqin Jin","A Highly Thermally Stable Ferroelectric Metal-Organic Framework and Its Thin Film with Substrate Surface Nature Dependent Morphology","Journal of the American Chemical Society","2011","133","","12330","12333","10.1021/ja2031568","","","1.54184","CuKα","","0.0231","0.023","","","0.0636","0.0636","","","","","","1.148","","","","has coordinates,has disorder","178811","2020-10-21","18:00:00",""
"4106548","10.6123","0.0002","10.6123","0.0002","9.8289","0.0002","90","","90","","120","","958.64","0.03","243","2","243","2","","","","","","","","5","P 31","P 31","144","","","","- C11 H11 N O5 Sr -","- C11 H11 N O5 Sr -","- C33 H33 N3 O15 Sr3 -","3","1","","Chen Pan; Jiangpu Nan; Xueliang Dong; Xiao-Ming Ren; Wanqin Jin","A Highly Thermally Stable Ferroelectric Metal-Organic Framework and Its Thin Film with Substrate Surface Nature Dependent Morphology","Journal of the American Chemical Society","2011","133","","12330","12333","10.1021/ja2031568","","","1.54184","CuKα","","0.0204","0.0204","","","0.0553","0.0554","","","","","","1.115","","","","has coordinates","178811","2020-10-21","18:00:00",""
"4106787","11.4229","0.0004","11.4229","0.0004","14.1312","0.0005","90","","90","","120","","1596.84","0.1","100","2","100","2","","","","","","","","4","P 31","P 31","144","","","","- C25 H27 N3 S -","- C25 H27 N3 S -","- C75 H81 N9 S3 -","3","1","","Noah Z. Burns; Michael R. Witten; Eric N. Jacobsen","Dual Catalysis in Enantioselective Oxidopyrylium-Based [5 + 2] Cycloadditions","Journal of the American Chemical Society","2011","133","","14578","14581","10.1021/ja206997e","","","1.54178","CuKα","","0.0902","0.0898","","","0.1773","0.1776","","","","","","1.019","","","","has coordinates,has disorder","178813","2020-10-21","18:00:00",""
"4109571","18.2101","0.0011","18.2101","0.0011","14.2785","0.0018","90","","90","","120","","4100.5","0.6","153","2","153","2","","","","","","","","5","P 31","P 31","144","","","","- C50.5 H53.5 Cu2 N4 O12.5 -","- C50.5 H30 Cu2 N4 O12.5 -","- C151.5 H90 Cu6 N12 O37.5 -","3","1","","Jungseok Heo; You-Moon Jeon; Chad A. Mirkin","Reversible Interconversion of Homochiral Triangular Macrocycles and Helical Coordination Polymers","Journal of the American Chemical Society","2007","129","","7712","7713","10.1021/ja0716812","","","0.71073","MoKα","","0.1132","0.0647","","","0.1474","0.169","","","","","","0.94","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4110255","14.4916","0.0007","14.4916","0.0007","18.7999","0.0017","90","","90","","120","","3419.2","0.4","173","2","173","2","","","","","","","","3","P 31","P 31","144","","","","- K2 P2 Se6 -","- K2 P2 Se6 -","- K24 P24 Se72 -","12","4","","In Chung; Christos D. Malliakas; Joon I. Jang; Christian G. Canlas; David P. Weliky; Mercouri G. Kanatzidis","Helical Polymer 1/\ιnfty[P2Se62-]: Strong Second Harmonic Generation Response and Phase-Change Properties of Its K and Rb Salts","Journal of the American Chemical Society","2007","129","","14996","15006","10.1021/ja075096c","","","0.71073","MoKα","","0.1492","0.0461","","","0.0817","0.1143","","","","","","0.974","","","","has coordinates","178873","2020-10-21","18:00:00",""
"4110740","16.0529","0.0006","16.0529","0.0006","13.3484","0.001","90","","90","","120","","2979","0.3","93.1","","","","","","","","","","","5","P 31","P 31","144","","","","- C20 H23.3333 N O3 S -","- C20 H21 N O3 S -","- C120 H126 N6 O18 S6 -","6","2","","Yoshimitsu Nagao; Satoshi Miyamoto; Motoyuki Miyamoto; Hiroe Takeshige; Kazuhiko Hayashi; Shigeki Sano; Motoo Shiro; Kentaro Yamaguchi; Yoshihisa Sei","Highly Stereoselective Asymmetric Pummerer Reactions That Incorporate Intermolecular and Intramolecular Nonbonded S...O Interactions","Journal of the American Chemical Society","2006","128","","9722","9729","10.1021/ja056649r","","","1.54187","CuKα","","","0.0476","","","","0.1173","","","","","","1.077","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4110931","13.046","0.002","13.046","0.002","36.506","0.012","90","","90","","120","","5381","2","293","2","293","2","","","","","","","","8","P 31","P 31","144","","","","- C75 H58 B F24 Ir N O P -","- C75 H58 B F24 Ir N O P -","- C225 H174 B3 F72 Ir3 N3 O3 P3 -","3","1","","Shou-Fei Zhu; Jian-Bo Xie; Yong-Zhen Zhang; Shen Li; Qi-Lin Zhou","Well-Defined Chiral Spiro Iridium/Phosphine-Oxazoline Cationic Complexes for Highly Enantioselective Hydrogenation of Imines at Ambient Pressure","Journal of the American Chemical Society","2006","128","","12886","12891","10.1021/ja063444p","","","0.71073","MoKα","","0.0696","0.0529","","","0.1064","0.1119","","","","","","1.101","","","","has coordinates,has disorder","178880","2020-10-21","18:00:00",""
"4111285","15.283","0.003","15.283","0.003","9.112","0.003","90","","90","","120","","1843.2","0.8","173","2","173","2","","","","","","","","4","P 31","P 31","144","[DBCrown K]+ BQ-","Dibenzo-18-crown-6 potassium benzoquinonide","","- C26 H28 K O8 -","- C26 H28 K O8 -","- C78 H84 K3 O24 -","3","1","","Jian-Ming Lü; Sergiy V. Rosokha; Ivan S. Neretin; Jay K. Kochi","Quinones as Electron Acceptors. X-Ray Structures, Spectral (EPR, UV-vis) Characteristics and Electron-Transfer Reactivities of Their Reduced Anion Radicals as Separated vs Contact Ion Pairs","Journal of the American Chemical Society","2006","128","","16708","16719","10.1021/ja066471o","","","0.71073","MoKα","","0.1138","0.0386","","","0.0644","0.0774","","","","","","0.804","","","","has coordinates","178883","2020-10-21","18:00:00",""
"4112255","12.843","0.002","12.843","0.002","7.107","0.003","90","","90","","120","","1015.2","0.5","180","2","180","2","","","","","","","","3","P 31","P 31","144","","","","- C13 H20 O5 -","- C13 H20 O5 -","- C39 H60 O15 -","3","1","","Paul T. O'Sullivan; Wilm Buhr; Mary Ann M. Fuhry; Justin R. Harrison; John E. Davies; Neil Feeder; David R. Marshall; Jonathan W. Burton; Andrew B. Holmes","A Concise Synthesis of the Octalactins","Journal of the American Chemical Society","2004","126","","2194","2207","10.1021/ja038353w","","","0.71069","MoKα","","0.0613","0.0443","","0.1013","0.0938","","","","1.05","1.098","1.098","","","","","has coordinates","178893","2020-10-21","18:00:00",""
"4113474","10.332","0.002","10.332","0.002","39.809","0.016","90","","90","","120","","3680.3","1.8","193","2","193","2","","","","","","","","7","P 31","P 31","144","7c(SnCl4","","","- C26 H46 Cl16 N6 O2 P2 Sn -","- C26 H46 Cl16 N6 O2 P2 Sn -","- C78 H138 Cl48 N18 O6 P6 Sn3 -","3","1","","Scott E. Denmark; Jiping Fu","Understanding the Correlation of Structure and Selectivity in the Chiral-Phosphoramide-Catalyzed Enantioselective Allylation Reactions: Solution and Solid-State Structural Studies of Bisphosphoramide.SnCl4 Complexes","Journal of the American Chemical Society","2003","125","","2208","2216","10.1021/ja021280g","","","0.71073","MoKα","","0.1006","0.0948","","","0.2553","0.2593","","","","","","1.099","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4114560","16.688","0.003","16.688","0.003","16.208","0.004","90","","90","","120","","3909","1.4","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C54 H70 Ag2 N8 O6 -","- C54 H52 Ag2 N8 O6 -","- C162 H156 Ag6 N24 O18 -","3","1","","Yong Cui; Chuan He","Efficient Aziridination of Olefins Catalyzed by a Unique Disilver(I) Compound","Journal of the American Chemical Society","2003","125","","16202","16203","10.1021/ja038668b","","","0.71073","MoKα","","0.0908","0.0854","","","0.2274","0.2331","","","","","","1.05","","","","has coordinates","178916","2020-10-21","18:00:00",""
"4115963","12.417","0.0012","12.417","0.0012","10.912","0.002","90","","90","","120","","1457","0.3","295","","295","","","","","","","","see text","5","P 31","P 31","144","","","","- C19 H24 N O3 P -","- C19 H24 N O3 P -","- C57 H72 N3 O9 P3 -","3","1","","Ron Hulst; Johanna M. Visser; Robert W. J. Zijlstra; Huub Kooijman; Wilberth Smeets; Anthony L. Spek; Ben L. Feringa","Formation of Diphosphates. A NMR Study on the Mechanism and Stereochemistry of Diphosphate Formation from Chiral Dioxaphosphorinanes","Journal of the American Chemical Society","2000","122","","3135","3150","10.1021/ja992770k","","","1.54184","CuKα","","0.0907","0.0631","","","0.152","0.1678","","","","","","0.983","","","","has coordinates","178930","2020-10-21","18:00:00",""
"4118475","12.3447","0.0004","12.3447","0.0004","5.9591","0.0003","90","","90","","120","","786.45","0.05","173","2","173","2","","","","","","","","4","P 31","P 31","144","","","","- C9 H12 O4 S -","- C9 H12 O4 S -","- C27 H36 O12 S3 -","3","1","","Ana Crespo-Peña; David Monge; Eloísa Martín-Zamora; Eleuterio Álvarez; Rosario Fernández; José M. Lassaletta","Asymmetric Formal Carbonyl-Ene Reactions of Formaldehyde tert-Butyl Hydrazone with α-Keto Esters: Dual Activation by Bis-urea Catalysts","Journal of the American Chemical Society","2012","134","","12912","12915","10.1021/ja305209w","","","0.71073","MoKα","","0.036","0.0322","","","0.0808","0.084","","","","","","1.035","","","","has coordinates,has disorder","178955","2020-10-21","18:00:00",""
"4119842","9.3846","0.0003","9.3846","0.0003","10.7179","0.0007","90","","90","","120","","817.47","0.06","223","2","223","2","","","","","","","","4","P 31","P 31","144","","","","- C10 H9 Br O4 -","- C10 H9 Br O4 -","- C30 H27 Br3 O12 -","3","1","","Michael Wilking; Christian Mück-Lichtenfeld; Constantin G. Daniliuc; Ulrich Hennecke","Enantioselective, Desymmetrizing Bromolactonization of Alkynes","Journal of the American Chemical Society","2013","135","","8133","8136","10.1021/ja402910d","","","1.54178","CuKα","","0.0353","0.0334","","","0.0813","0.083","","","","","","1.071","","","","has coordinates","178969","2020-10-21","18:00:00",""
"4121664","13.9788","0.0005","13.9788","0.0005","14.9179","0.0006","90","","90","","120","","2524.52","0.16","100","2","100","2","","","","","","","","4","P 31","P 31","144","","","","- C35 H45 Br O8 -","- C35 H45 Br O8 -","- C105 H135 Br3 O24 -","3","1","","McKerrall, Steven J.; Jørgensen, Lars; Kuttruff, Christian A.; Ungeheuer, Felix; Baran, Phil S.","Development of a Concise Synthesis of (+)-Ingenol.","Journal of the American Chemical Society","2014","136","15","5799","","10.1021/ja501881p","","","1.54178","CuKα","","0.0353","0.0319","","","0.0749","0.0765","","","","","","1.046","","","","has coordinates","179018","2020-10-21","18:00:00",""
"4122669","10.0798","0.0004","10.0798","0.0004","31.705","0.002","90","","90","","120","","2789.7","0.2","100","2","100","2","","","","","","","","6","P 31","P 31","144","","","","- C46 H44 B F4 N O2 -","- C46 H44 B F4 N O2 -","- C138 H132 B3 F12 N3 O6 -","3","1","","Erdmann, Hannes; An, Feng; Mayer, Peter; Ofial, Armin R.; Lakhdar, Sami; Mayr, Herbert","Structures and Reactivities of 2-Trityl- and 2-(Triphenylsilyl)pyrrolidine-Derived Enamines: Evidence for Negative Hyperconjugation with the Trityl Group.","Journal of the American Chemical Society","2014","136","40","14263","","10.1021/ja508065e","","","0.71073","MoKα","","0.0433","0.0375","","","0.0827","0.0851","","","","","","1.049","","","","has coordinates,has disorder","179028","2020-10-21","18:00:00",""
"4125540","18.09886","0.00014","18.09886","0.00014","13.84162","0.00014","90","","90","","120","","3926.63","0.06","293","","293","","","","","","","","","5","P 31","P 31","144","","","","- C19 H14 Br N O4 -","- C19 H14 Br N O4 -","- C171 H126 Br9 N9 O36 -","9","3","","Raut, Vivek S.; Jean, Marion; Vanthuyne, Nicolas; Roussel, Christian; Constantieux, Thierry; Bressy, Cyril; Bugaut, Xavier; Bonne, Damien; Rodriguez, Jean","Enantioselective Syntheses of Furan Atropisomers by an Oxidative Central-to-Axial Chirality Conversion Strategy.","Journal of the American Chemical Society","2017","139","6","2140","2143","10.1021/jacs.6b11079","","x-ray","1.54184","CuKα","","0.0382","0.0369","","","0.0995","0.1011","","","","","","1.064","","","","has coordinates","255262","2020-10-21","18:00:00",""
"4126662","12.007","0.003","12.007","0.003","6.4662","0.0017","90","","90","","120","","807.3","0.4","93","","93","","","","","","","","","3","P 31","P 31","144","","","","- C10 H16 O4 -","- C10 H16 O4 -","- C30 H48 O12 -","3","1","","Hashimoto, Satoshi; Katoh, Shun-Ichiro; Kato, Takehiro; Urabe, Daisuke; Inoue, Masayuki","Total Synthesis of Resiniferatoxin Enabled by Radical-Mediated Three-Component Coupling and 7-endo Cyclization.","Journal of the American Chemical Society","2017","","","","","10.1021/jacs.7b10177","","","0.71075","MoKα","","","0.03","","","","0.0881","","","","","","1.004","","","","has coordinates","202482","2020-10-21","18:00:00",""
"4130349","9.1358","0.0002","9.1358","0.0002","21.2002","0.0006","90","","90","","120","","1532.37","0.06","100","2","99.95","","","","","","","","","6","P 31","P 31","144","","","","- C20 H16 Mn N4 O5 S -","- C20 H16 Mn N4 O5 S -","- C60 H48 Mn3 N12 O15 S3 -","3","1","","Jeon, Ie-Rang; Sun, Lei; Negru, Bogdan; Van Duyne, Richard P.; Dincă, Mircea; Harris, T. David","Solid-State Redox Switching of Magnetic Exchange and Electronic Conductivity in a Benzoquinoid-Bridged Mn(II) Chain Compound.","Journal of the American Chemical Society","2016","138","20","6583","6590","10.1021/jacs.6b02485","","","1.54178","CuKα","","0.0244","0.0242","","","0.0614","0.0615","","","","","","1.029","","","","has coordinates","240812","2020-10-21","18:00:00",""
"4130774","15.2396","0.0007","15.2396","0.0007","6.5378","0.0004","90","","90","","120","","1314.95","0.12","100","2","100","","","","","","","","","3","P 31","P 31","144","","","","- C19 H22 O5 -","- C19 H22 O5 -","- C57 H66 O15 -","3","1","","Cernijenko, Artiom; Risgaard, Rune; Baran, Phil S.","11-Step Total Synthesis of (-)-Maoecrystal V.","Journal of the American Chemical Society","2016","138","30","9425","9428","10.1021/jacs.6b06623","","x-ray","1.54178","CuKα","","0.0496","0.0387","","","0.0816","0.0853","","","","","","1.034","","","","has coordinates","241142","2020-10-21","18:00:00",""
"4131082","11.8419","0.0003","11.8419","0.0003","31.7379","0.0009","90","","90","","120","","3854.35","0.18","100","2","100","2","","","","","","","","6","P 31","P 31","144","","","","- C48 H54 F12 N6 O2 S2 -","- C48 H54 F12 N6 O2 S2 -","- C144 H162 F36 N18 O6 S6 -","3","1","","Kennedy, C. Rose; Lehnherr, Dan; Rajapaksa, Naomi S.; Ford, David D.; Park, Yongho; Jacobsen, Eric N.","Mechanism-Guided Development of a Highly Active Bis-thiourea Catalyst for Anion-Abstraction Catalysis.","Journal of the American Chemical Society","2016","138","41","13525","13528","10.1021/jacs.6b09205","","","0.71073","MoKα","","0.0417","0.037","","","0.0898","0.0931","","","","","","1.029","","","","has coordinates,has disorder","241382","2020-10-21","18:00:00",""
"4134877","9.3492","0.0001","9.3492","0.0001","13.5555","0.0002","90","","90","","120","","1026.11","0.02","100","","100","","","","","","","","","3","P 31","P 31","144","","","","- C13 H20 O4 -","- C13 H20 O4 -","- C39 H60 O12 -","3","1","","McClymont, Kyle S.; Wang, Feng-Yuan; Minakar, Amin; Baran, Phil S.","Total Synthesis of (-)-Maximiscin.","Journal of the American Chemical Society","2020","","","","","10.1021/jacs.0c03202","","","1.54178","CuKα","","0.0256","0.0253","","","0.0665","0.067","","","","","","1.065","","","","has coordinates","251411","2020-10-21","18:00:00",""
"4300081","14.231","0.01","14.227","0.009","10.24","0.01","90.07","0.09","90.15","0.09","120.04","0.03","1795","2","298.2","","298.2","","","","","","","","","6","P 31","P 31","144","","","","- C9 H27 O9 P3 Ru S5 -","- C9 O9 P3 Ru S5 -","- C27 O27 P9 Ru3 S15 -","3","1","","Md. Munkir Hossain; Kazuko Matsumoto","Pentasulfide S52- as the First Tridentate Chelating Ligand in Ru(P(OE)3)3S5 (E = Me and Et)","Inorganic Chemistry","2000","39","","247","250","10.1021/ic990764j","","","0.7107","MoK/a","","0.0763","0.0763","","","0.0768","0.0768","","","","","","5.637","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4302840","13.724","0.003","13.724","0.003","12.867","0.004","90","","90","","120","","2098.8","0.9","296.1","","","","","","","","","","","6","P 31","P 31","144","","","","- C20 H26 Cl2 Fe N10 O8 -","- C20 H26 Cl2 Fe N10 O8 -","- C60 H78 Cl6 Fe3 N30 O24 -","3","1","","Tetsuya Sato; Koshiro Nishi; Seiichiro Iijima; Masaaki Kojima; Naohide Matsumoto","One-Step and Two-Step Spin-Crossover Iron(II) Complexes of ((2-Methylimidazol-4-yl)methylidene)histamine","Inorganic Chemistry","2009","48","","7211","7229","10.1021/ic9006197","","","0.71075","MoKα","","","0.0458","","","","0.1205","","","","","","1.001","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4303047","9.245","0.0003","9.245","0.0003","17.4744","0.0013","90","","90","","120","","1293.44","0.11","150","1","150","1","","","","","","","","6","P 31","P 31","144","","","","- C15 H16 Ag B F4 N4 -","- C15 H16 Ag B F4 N4 -","- C45 H48 Ag3 B3 F12 N12 -","3","1","","Brendan J. Liddle; Daniel Hall; Sergey V. Lindeman; Mark D. Smith; James R. Gardinier","Manipulating Self-Assembly in Silver(I) Complexes of 1,3-Di-N-pyrazolylorganyls","Inorganic Chemistry","2009","48","","8404","8414","10.1021/ic900982m","","","0.71073","MoKα","","0.0355","0.0324","","","0.0634","0.0643","","","","","","0.934","","","","has coordinates","179068","2020-10-21","18:00:00",""
"4303754","13.0887","0.0002","13.0887","0.0002","29.8439","0.0004","90","","90","","120","","4427.71","0.11","110","2","110","","","","","","","","","7","P 31","P 31","144","","","","- C10 H28 F Ga3 N4 O21.5 P4 -","- C10 H28 F Ga3 N4 O21.5 P4 -","- C60 H168 F6 Ga18 N24 O129 P24 -","6","2","","Sarah J. Choyke; Samuel M. Blau; Abigail A. Larner; Amy Narducci Sarjeant; Jeongho Yeon; P. Shiv Halasyamani; Alexander J. Norquist","Noncentrosymmetry in New Templated Gallium Fluorophosphates","Inorganic Chemistry","2009","48","","11277","11282","10.1021/ic901770e","","","0.71073","MoKα","","0.0536","0.0443","","0.137","0.137","0.137","","","","","","1.0407","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4303764","17.0026","0.0013","17.0026","0.0013","13.616","0.0012","90","","90","","120","","3408.9","0.5","150","","150","","","","","","","","","5","P 31","P 31","144","","","","- C36.65 H60.6 Mo N2 O5.65 -","- C36.65 H58.6 Mo N2 O5.65 -","- C109.95 H175.8 Mo3 N6 O16.95 -","3","1","","Jeanette E. Ziegler; Guodong Du; Philip E. Fanwick; Mahdi M. Abu-Omar","An Efficient Method for the Preparation of Oxo Molybdenum Salalen Complexes and Their Unusual Use as Hydrosilylation Catalysts","Inorganic Chemistry","2009","48","","11290","11296","10.1021/ic901794h","","","0.71073","MO-Kα","","0.079","0.055","","","0.136","0.15","","","","","","1.008","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4306791","19.0583","0.001","19.0583","0.001","4.9557","0.0006","90","","90","","120","","1558.8","0.2","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C20 H21 N2 O7.5 Zn -","- C20 H21 N2 O7.5 Zn -","- C60 H63 N6 O22.5 Zn3 -","3","1","","Anna Arola-Arnal; Jordi Benet-Buchholz; Stephen Neidle; Ramón Vilar","Effects of Metal Coordination Geometry on Stabilization of Human Telomeric Quadruplex DNA by Square-Planar and Square-Pyramidal Metal Complexes","Inorganic Chemistry","2008","47","","11910","11919","10.1021/ic8016547","","","0.71073","MoKα","","0.0579","0.047","","","0.1177","0.1233","","","","","","1.025","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4308022","15.7499","0.0002","15.7499","0.0002","10.5822","0.0002","90","","90","","120","","2273.33","0.06","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C36 H31 I N2 Pd -","- C36 H31 I N2 Pd -","- C108 H93 I3 N6 Pd3 -","3","1","","Liqing Ma; Philip M. Imbesi; James B. Updegraff; Allen D. Hunter; John D. Protasiewicz","Synthesis and Structural Studies of NCN Diimine Palladium Pincer Complexes Bearingm-Terphenyl Scaffolds","Inorganic Chemistry","2007","46","","5220","5228","10.1021/ic062476a","","","0.71073","MoKα","","0.0143","0.0139","","","0.0335","0.0336","","","","","","1.019","","","","has coordinates","179118","2020-10-21","18:00:00",""
"4311995","6.956","0.0008","6.956","0.0008","21.791","0.005","90","","90","","120","","913.1","0.3","153","2","153","2","","","","","","","","7","P 31","P 31","144","","","","- C9 H12 Cl2 Cu N2 O S -","- C9 H12 Cl2 Cu N2 O S -","- C27 H36 Cl6 Cu3 N6 O3 S3 -","3","1","","Eric L. Klein; Masood A. Khan; Robert P. Houser","Synthesis, Characterization, and Reactivity of New Copper(II) Complexes of 2-Methylthio-N-(2-pyridylmethyl)acetamide","Inorganic Chemistry","2004","43","","7272","7274","10.1021/ic049136e","","","0.71073","MoKα","","0.0257","0.0251","","","0.0617","0.062","","","","","","1.023","","","","has coordinates","179158","2020-10-21","18:00:00",""
"4321023","18.2566","0.0002","18.2566","0.0002","15.9244","0.0002","90","0.0008","90","0.0005","120","0.0001","4596.57","0.09","296.2","","213.2","","","","","","","","","5","P 31","P 31","144","","","","- C58 H74.5 N4 Ni O4.25 -","- C58 H74.5 N4 Ni O4.25 -","- C174 H223.5 N12 Ni3 O12.75 -","3","1","","Zengmin Li; Chet Jablonski","Synthesis, Characterization, and Structure of Macrocyclic Mono- and C2-Symmetric, Binuclear Nickel Calixsalen Complexes","Inorganic Chemistry","2000","39","","2456","2461","10.1021/ic990935k","","","0.7107","MoKα","","0.1008","0.054","","0.057","","0.049","","","1.027","","","1.17","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4321899","10.749","0.003","10.749","0.003","19.872","0.004","90","","90","","120","","1988.4","0.9","293","2","293","2","","","","","","","synthesized","6","P 31","P 31","144","","bis(4,5-diazafluorene-9-one thiosemicarbazone)palladium(II) trihydrate","","- C24 H22 N10 O3 Pd S2 -","- C24 H22 N10 O3 Pd S2 -","- C72 H66 N30 O9 Pd3 S6 -","3","1","","Ze-Hua Liu; Chun-Ying Duan; Jun Hu; Xiao-Zeng You","Design, Synthesis, and Crystal Structure of a cis-Configuration N2S2-Coordinated Palladium(II) Complex: Role of the Intra- and Intermolecular Aromatic-Ring Stacking Interaction","Inorganic Chemistry","1999","38","","1719","1724","10.1021/ic9711731","","","0.71073","MoKα","","0.0837","0.0602","","0.147","0.1339","","","","1.09","1.138","1.138","","","","","has coordinates","179321","2020-10-21","18:00:00",""
"4322225","11.0686","0.0004","11.0686","0.0004","28.069","0.004","90","","90","","120","","2978.1","0.5","213","2","213","2","","","","","","","synthesized","5","P 31","P 31","144","","Pentachloro-tris(tripropylphosphine)-di-rhenium (II, III), 1,3,6-isomer","","- C27 H63 Cl5 P3 Re2 -","- C27 H63 Cl5 P3 Re2.002 -","- C81 H189 Cl15 P9 Re6.006 -","3","1","","F. Albert Cotton; Evgeny V. Dikarev; Marina A. Petrukhina","Mixed Chloride/Phosphine Complexes of the Dirhenium Core. 6. Rare or Unprecedented Isomers of [Re2Cl6(PR3)2] Stoichiometry","Inorganic Chemistry","1999","38","","3889","3894","10.1021/ic9906095","","","0.71073","MoKα","","0.051","0.0496","","0.1324","0.1305","","","","1.055","1.052","1.052","","","","","has coordinates,has disorder","179325","2020-10-21","18:00:00",""
"4326114","12.5762","0.0001","12.5762","0.0001","42.7806","0.0004","90","","90","","120","","5859.71","0.09","99","2","100","2","","","","","","","","7","P 31","P 31","144","Tris{η^3^-μ-1,3-bis[(4-methoxy-3,5-dimethyl-2- pyridyl)methyl]imidazol-2-ylidene}trisilver(I) tetrafluoroborate (diethyl ether) propionitrile solvate","Triangulo-tris{η^3^-μ~2~-1,3-bis[(4-methoxy-4,5-dimethyl-2- pyridyl-κN)methyl]-2<i>H</i>-imidazol-2-ylidene-κC}trisilver(I) 3(Ag—Ag) tetrafluoroborate (diethyl ether) propanenitrile solvate","","- C70 H93 Ag3 B3 F12 N13 O7 -","- C70 H93 Ag3 B3 F12 N13 O7 -","- C210 H279 Ag9 B9 F36 N39 O21 -","3","1","","Vincent J. Catalano; Lyndsay B. Munro; Christoph E. Strasser; Ahmad F. Samin","Modulation of Metal-Metal Separations in a Series of Ag(I) and Intensely Blue Photoluminescent Cu(I) NHC-Bridged Triangular Clusters","Inorganic Chemistry","2011","50","","8465","8476","10.1021/ic201053t","","","0.71073","MoKα","","0.045","0.0379","","","0.0719","0.074","","","","","","1.058","","","","has coordinates,has disorder","179364","2020-10-21","18:00:00",""
"4326953","7.58033","0.00008","7.58033","","37.1321","0.0007","90","","90","","120","","1847.81","0.04","623","","","","","","","","","","","3","P 31","P 31","144","","Dibusmuth ditin heptaoxide - beta","","- Bi2 O7 Sn2 -","- Bi2 O7 Sn2 -","- Bi24 O84 Sn24 -","12","4","","Ashkan Salamat; Andrew L. Hector; Paul F. McMillan; Clemens Ritter","Structure, Bonding, and Phase Relations in Bi2Sn2O7 and Bi2Ti2O7 Pyrochlores: New Insights from High Pressure and High Temperature Studies","Inorganic Chemistry","2011","50","","11905","11913","10.1021/ic200841v","powder diffraction","neutron","1.59432","","","","","","","","","0.06339","","1.02","","","","","","","has coordinates,has Fobs","179372","2020-10-21","18:00:00",""
"4327988","17.91","0.005","17.91","0.005","22.424","0.005","90","","90","","120","","6229","3","293","2","293","2","","","","","","","","7","P 31","P 31","144","","","","- C60 H28 Er2 F36 N2 O20 S8 -","- C60 H28 Er2 F36 N2 O20 S8 -","- C180 H84 Er6 F108 N6 O60 S24 -","3","1","","Fabrice Pointillart; Adrien Bourdolle; Thomas Cauchy; Olivier Maury; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab","In Solution Sensitization of Er(III) Luminescence by the 4-Tetrathiafulvalene-2,6-pyridinedicarboxylic Acid Dimethyl Antenna Ligand","Inorganic Chemistry","2012","51","","978","984","10.1021/ic202045a","","","0.71073","MoKα","","0.1153","0.0661","","","0.1577","0.1875","","","","","","1.023","","","","has coordinates,has disorder","179382","2020-10-21","18:00:00",""
"4328741","13.0777","0.0006","13.0777","0.0006","32.0219","0.0014","90","","90","","120","","4742.9","0.4","173","2","173","2","","","","","","","","8","P 31","P 31","144","","","","- C66 H60 Cl4 Ge Ir O2 P4 Rh -","- C64 H56 Ge Ir O2 P4 Rh -","- C192 H168 Ge3 Ir3 O6 P12 Rh3 -","3","1","","Md Hosnay Mobarok; Robert McDonald; Michael J. Ferguson; Martin Cowie","Germyl- and Germylene-Bridged Complexes of Rh/Ir and Subsequent Chemistry of a Bridging Germylene Group","Inorganic Chemistry","2012","51","","4020","4034","10.1021/ic2021269","","","0.71073","MoKα","","0.0525","0.052","","","0.1177","0.1179","","","","","","1.222","","","","has coordinates,has disorder","179390","2020-10-21","18:00:00",""
"4331953","11.3972","0.0018","11.3972","0.0018","30.955","0.009","90","","90","","120","","3482.2","1.3","153","2","153","2","","","","","","","","8","P 31","P 31","144","","","","- C23 H60 F12 N8 O6 P2 Pt2 Tl2 -","- C23 H60 F12 N8 O6 P2 Pt2 Tl2 -","- C69 H180 F36 N24 O18 P6 Pt6 Tl6 -","3","1","","Chen, Wanzhi; Liu, Fenghui; Xu, Duanjun; Matsumoto, Kazuko; Kishi, Shinobu; Kato, Masako","Luminescent Amidate-Bridged One-Dimensional Platinum(II)−Thallium(I) Coordination Polymers Assembled via Metallophilic Attraction","Inorganic Chemistry","2006","45","14","5552","5560","10.1021/ic051932c","","","0.71073","MoKα","","0.0335","0.0304","","","0.0645","0.0654","","","","","","1.005","","","","has coordinates","179422","2020-10-21","18:00:00",""
"4331954","11.344","0.005","11.344","0.005","30.27","0.03","90","","90","","120","","3373","4","293","2","293","2","","","","","","","","7","P 31","P 31","144","","","","- C22 H60 Cl2 N8 O14 Pt2 Tl2 -","- C22 H57 Cl2 N8 O14 Pt2 Tl2 -","- C66 H171 Cl6 N24 O42 Pt6 Tl6 -","3","1","","Chen, Wanzhi; Liu, Fenghui; Xu, Duanjun; Matsumoto, Kazuko; Kishi, Shinobu; Kato, Masako","Luminescent Amidate-Bridged One-Dimensional Platinum(II)−Thallium(I) Coordination Polymers Assembled via Metallophilic Attraction","Inorganic Chemistry","2006","45","14","5552","5560","10.1021/ic051932c","","","0.71073","MoKα","","0.0695","0.0669","","","0.1748","0.1773","","","","","","1.042","","","","has coordinates","179422","2020-10-21","18:00:00",""
"4332848","21.414","0.003","21.414","0.003","30.512","0.007","90","","90","","120","","12117","4","130","2","130","2","","","","","","","","5","P 31","P 31","144","","","","- C94 H217 Co18 N12 O77.5 -","- C94 H171 Co18 N12 O77.5 -","- C282 H513 Co54 N36 O232.5 -","3","1","","Alley, Kerwyn G.; Bircher, Roland; Waldmann, Oliver; Ochsenbein, Stefan T.; Güdel, Hans U.; Moubaraki, Boujemaa; Murray, Keith S.; Fernandez-Alonso, Felix; Abrahams, Brendan F.; Boskovic, Colette","Mixed-Valent Cobalt Spin Clusters: a Hexanuclear Complex and a One-Dimensional Coordination Polymer Comprised of Alternating Hepta- and Mononuclear Fragments","Inorganic Chemistry","2006","45","22","8950","8957","10.1021/ic060938e","","","0.71073","MoKα","","0.1473","0.0846","","","0.2004","0.2337","","","","","","1.022","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4332940","14.451","0.0009","14.451","0.0009","20.6514","0.0018","90","","90","","120","","3734.9","0.5","300","2","300","2","","","","","","","","6","P 31","P 31","144","","","","- C24 H76 Cu2 N6 O30 P2 -","- C24 H52 Cu2 N6 O26.962 P2 -","- C72 H156 Cu6 N18 O80.886 P6 -","3","1","","Barker, Julia E.; Liu, Yu; Yee, Gordon T.; Chen, Wei-Zhong; Wang, Guangbin; Rivera, Vilma M.; Ren, Tong","Cu2{[18]ane-N6} Complexes: Structures, Magnetism, and Phosphate Monoester Binding","Inorganic Chemistry","2006","45","19","7973","7980","10.1021/ic0611140","","","0.71073","MoKα","","0.0976","0.0725","","","0.1802","0.1957","","","","","","1.031","","","","has coordinates","179432","2020-10-21","18:00:00",""
"4334896","17.5562","0.0019","17.5562","0.0019","21.389","0.003","90","","90","","120","","5709.3","1.2","90","0.1","90","0.1","","","","","","","","7","P 31","P 31","144","","","","- C78 H85 F6 N9 O6 Pt2 S5 -","- C78 H85 F6 N9 O6 Pt2 S5 -","- C234 H255 F18 N27 O18 Pt6 S15 -","3","1","","Yang Cao; Michael O. Wolf; Brian O. Patrick","A Terthiophene-Containing Alkynylplatinum Terpyridine Pacman Complex: Controllable Folding/Unfolding Modulated by Weak Intermolecular Interactions","Inorganic Chemistry","2013","52","","5636","5638","10.1021/ic400338v","","","0.71073","MoKα","","0.062","0.0507","","","0.1217","0.1256","","","","","","1.092","","","","has coordinates,has disorder","179451","2020-10-21","18:00:00",""
"4338965","10.1936","0.0003","10.1936","0.0003","22.6287","0.0008","90","","90","","120","","2036.32","0.11","296","2","296","2","","","","","","","","6","P 31","P 31","144","","","","- C23 H28 As Cl4 N Pd -","- C23 H28 As Cl4 N Pd -","- C69 H84 As3 Cl12 N3 Pd3 -","3","1","","Ma, Mengtao; Pullarkat, Sumod A.; Li, Yongxin; Leung, Pak-Hing","Novel stereochemistry, reactivity, and stability of an arsenic heterocycle in a metal-promoted asymmetric cycloaddition reaction.","Inorganic chemistry","2007","46","22","9488","9494","10.1021/ic701419j","","","0.71073","MoKα","","0.0396","0.0321","","","0.0857","0.0896","","","","","","1.039","","","","has coordinates","179492","2020-10-21","18:00:00",""
"4343613","15.178","0.002","15.178","0.002","13.65","0.002","90","","90","","120","","2723.3","0.6","123","2","123","2","","","","","","","","6","P 31","P 31","144","","","","- C43 H27 F6 Ir N4 S2 -","- C43 H27 F6 Ir N4 S2 -","- C129 H81 F18 Ir3 N12 S6 -","3","1","","Radwan, Yousf K.; Maity, Ayan; Teets, Thomas S.","Manipulating the Excited States of Cyclometalated Iridium Complexes with β-Ketoiminate and β-Diketiminate Ligands.","Inorganic chemistry","2015","54","14","7122","7131","10.1021/acs.inorgchem.5b01401","","","0.71073","MoKα","","0.0119","0.0119","","","0.0271","0.0271","","","","","","1.018","","","","has coordinates","154608","2020-10-21","18:00:00",""
"4345415","16.7704","0.0007","16.7704","0.0007","18.8976","0.0006","90","","90","","120","","4602.8","0.3","150","2","150","2","","","","","","","","5","P 31","P 31","144","","","","- C18 H18 N2 O6 U -","- C18 H18 N2 O6 U -","- C162 H162 N18 O54 U9 -","9","3","","Thuéry, Pierre; Harrowfield, Jack","Coordination Polymers and Cage-Containing Frameworks in Uranyl Ion Complexes with rac- and (1R,2R)-trans-1,2-Cyclohexanedicarboxylates: Consequences of Chirality.","Inorganic chemistry","2017","56","3","1455","1469","10.1021/acs.inorgchem.6b02537","","","0.71073","MoKα","","0.0474","0.0357","","","0.0659","0.0685","","","","","","1.021","","","","has coordinates","192966","2020-10-21","18:00:00",""
"4348365","6.62214","0.0001","6.62214","0.0001","6.65264","0.0001","90","","90","","120","","252.651","0.007","293","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C0 H3 B6 Bi3 O15 -","- B6 Bi3 H3 O15 -","- B6 Bi3 H3 O15 -","1","0.333333","","Cong, Rihong; Wang, Ying; Kang, Lei; Zhou, Zhengyang; Lin, Zheshuai; Yang, Tao","An outstanding second-harmonic generation material BiB2O4F: exploiting the electron-withdrawing ability of fluorine","Inorganic Chemistry Frontiers","2015","2","2","170","","10.1039/C4QI00192C","","","0.71073","MoKα","","0.0443","0.0418","","","0.0915","0.0934","","","","","","1.018","","","","has coordinates","232888","2020-10-21","18:00:00",""
"4501576","11.109","0.016","11.109","0.016","46.95","0.09","90","","90","","120","","5018","14","293","2","293","2","","","","","","","","5","P 31","P 31","144","Copper-bipyridylethane-isophthalate","","","- C68 H54 Cu4 N6 O17 -","- C68 H54 Cu4 N6 O17 -","- C204 H162 Cu12 N18 O51 -","3","1","","Hulvey, Zeric; Furman, Joshua D.; Turner, Sara A.; Tang, Min; Cheetham, Anthony K.","Dimensionality Trends in Metal−Organic Frameworks Containing Perfluorinated or Nonfluorinated Benzenedicarboxylates","Crystal Growth & Design","2010","10","5","2041","","10.1021/cg100121n","","","0.71073","MoKα","","0.1674","0.1033","","","0.2149","0.2467","","","","","","1.077","","","","has coordinates,has disorder","179546","2020-10-21","18:00:00",""
"4501769","10.8108","0.0004","10.8108","0.0004","10.8845","0.0004","90","","90","","120","","1101.68","0.07","","","","","","","","","","","","3","P 31","P 31","144","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C60 H42 O6 -","3","1","","Lee, Tu; Peng, Jen Fan","Photoluminescence and Crystal Structures of Chiro-Optical 1,1′-Bi-2-naphthol Crystals and Their Inclusion Compounds with Dimethyl Sulfoxide","Crystal Growth & Design","2010","10","8","3547","","10.1021/cg1004648","","","","","","0.046","","","","","","","","","","","","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4503861","9.0756","0.0005","9.0756","0.0005","24.3239","0.0017","90","","90","","120","","1735.06","0.18","298.1","","","","","","","","","","","5","P 31","P 31","144","","","","- C26 H26 F2 N2 O4 -","- C26 H26 F2 N2 O4 -","- C78 H78 F6 N6 O12 -","3","1","","Kato, Takako; Okamoto, Iwao; Masu, Hyuma; Katagiri, Kosuke; Tominaga, Masahide; Yamaguchi, Kentaro; Kagechika, Hiroyuki; Azumaya, Isao","Polymorphism and Pseudopolymorphism of an Aromatic Amide: Spontaneous Resolution and Crystal-to-Crystal phase Transition","Crystal Growth & Design","2008","8","10","3871","","10.1021/cg800658t","","","1.54178","CuKα","","0.0545","0.0534","","","0.1479","0.1496","","","","","","1.042","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4503869","14.861","0.0007","14.861","0.0007","44.007","0.003","90","","90","","120","","8416.8","0.8","93","2","93","2","","","","","","","","5","P 31","P 31","144","","","","- C6 H2 Br N3 O6 -","- C6 H2 Br N3 O6 -","- C216 H72 Br36 N108 O216 -","36","12","","Parrish, Damon A.; Deschamps, Jeffrey R.; Gilardi, Richard D.; Butcher, Raymond J.","Polymorphs of Picryl Bromide","Crystal Growth & Design","2008","8","1","57","","10.1021/cg700727n","","","0.71073","MoKα","","0.0724","0.0387","","","0.0579","0.0636","","","","","","0.887","","","","has coordinates","179573","2020-10-21","18:00:00",""
"4504971","6.9332","0.0006","6.9332","0.0006","5.4552","0.0008","90","","90","","120","","227.1","0.04","293","","293","","","","1","","","","","4","P 31","P 31","144","","Gamma glycine","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Dawson, Alice; Allan, David R.; Belmonte, Scott A.; Clark, Stewart J.; David, William I. F.; McGregor, Pamela A.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","Effect of High Pressure on the Crystal Structures of Polymorphs of Glycine","Crystal Growth & Design","2005","5","4","1415","","10.1021/cg049716m","","","0.71073","MoKα","","0.1053","0.0866","","0.1935","0.1723","0.1935","","","","","","1.174","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4504972","6.8617","0.0004","6.8617","0.0004","5.4282","0.0006","90","","90","","120","","221.33","0.03","293","","293","","","","0","","","","","4","P 31","P 31","144","","Gamma Glycine","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Dawson, Alice; Allan, David R.; Belmonte, Scott A.; Clark, Stewart J.; David, William I. F.; McGregor, Pamela A.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay","Effect of High Pressure on the Crystal Structures of Polymorphs of Glycine","Crystal Growth & Design","2005","5","4","1415","","10.1021/cg049716m","","","0.71073","MoKα","","0.0993","0.0895","","0.182","0.1733","0.182","","","","","","1.151","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4509259","14.467","0.002","14.467","0.002","31.123","0.01","90","","90","","120","","5641","2","293","2","293","2","","","","","","","","4","P 31","P 31","144","","","","- C39 H30 N3 O9 -","- C39 H30 N3 O9 -","- C234 H180 N18 O54 -","6","2","","Rajput, Lalit; Biradha, Kumar","Design of Cocrystals via New and Robust Supramolecular Synthon between Carboxylic Acid and Secondary Amide: Honeycomb Network with Jailed Aromatics","Crystal Growth & Design","2009","9","1","40","","10.1021/cg801132r","","","0.71073","MoKα","","0.0883","0.0625","","","0.1584","0.1719","","","","","","0.975","","","","has coordinates","179628","2020-10-21","18:00:00",""
"4511018","13.6175","0.0006","13.6175","0.0006","15.2157","0.0007","90","","90","","120","","2443.53","0.19","","","","","","","","","","","","6","P 31","P_31","144","","","","- C39 H25 F7 Ir N4 P -","- C39 H25 F7 Ir N4 P -","- C117 H75 F21 Ir3 N12 P3 -","3","1","","Chiu, Yuan-Chieh; Chi, Yun; Hung, Jui-Yi; Cheng, Yi-Ming; Yu, Ya-Chien; Chung, Ming-Wen; Lee, Gene-Hsiang; Chou, Pi-Tai; Chen, Chung-Chia; Wu, Chung-Chih; Hsieh, Hsi-Ying","Blue to true-blue phosphorescent Ir(III) complexes bearing a nonconjugated ancillary phosphine chelate: strategic synthesis, photophysics, and device integration.","ACS applied materials & interfaces","2009","1","2","433","442","10.1021/am800122n","","","","","","0.034","","","","","","","","","","","","","","","has coordinates","179657","2020-10-21","18:00:00",""
"4511504","17.943","0.003","17.943","0.003","13.252","0.003","90","","90","","120","","3694.9","1.2","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C34 H48 Cl2 Cu N8 O16 -","- C32 H36 Cl2 Cu N8 O16 -","- C96 H108 Cl6 Cu3 N24 O48 -","3","1","","Sarkar, Madhushree; Biradha, Kumar","Interplay of Hydrogen Bonds in Assembling (4,4)-Coordination Networks: Transformations from Open to Interpenetrated Networks via Anion Exchange","Crystal Growth & Design","2006","6","8","1742","","10.1021/cg060216y","","","0.71073","MoKα","","0.094","0.0767","","","0.1895","0.2122","","","","","","1.288","","","","has coordinates","179662","2020-10-21","18:00:00",""
"4512177","16.2665","0.0002","16.2665","0.0002","17.0945","0.0005","90","","90","","120","","3917.2","0.13","293","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C36 H72 Br3 Li3 O36 -","- C36 H72 Br3 Li3 O36 -","- C108 H216 Br9 Li9 O108 -","3","1","","Duggirala, Naga Kiran; Smith, Adam J.; Wojtas, Łukasz; Shytle, R. Douglas; Zaworotko, Michael J.","Physical Stability Enhancement and Pharmacokinetics of a Lithium Ionic Cocrystal with Glucose","Crystal Growth & Design","2014","14","11","6135","","10.1021/cg501310d","","","1.54178","CuKα","","0.0366","0.0341","","","0.0771","0.0782","","","","","","1.044","","","","has coordinates","179668","2020-10-21","18:00:00",""
"4512893","7.037","0.009","7.037","0.009","5.483","0.007","90","","90","","120","","235.1","0.5","295","2","295","2","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Jiang, Qi; Shtukenberg, Alexander G.; Ward, Michael D.; Hu, Chunhua","Non-Topotactic Phase Transformations in Single Crystals of β-Glycine","Crystal Growth & Design","2015","15","6","2568","","10.1021/acs.cgd.5b00187","","","0.71073","MoKα","","0.0282","0.0256","","","0.0579","0.0591","","","","","","1.104","","","","has coordinates","138058","2020-10-21","18:00:00",""
"4512999","6.9824","0.0007","6.9824","0.0007","5.4749","0.0006","90","","90","","120","","231.16","0.04","100","2","100","2","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Jiang, Qi; Shtukenberg, Alexander G.; Ward, Michael D.; Hu, Chunhua","Non-Topotactic Phase Transformations in Single Crystals of β-Glycine","Crystal Growth & Design","2015","15","6","2568","","10.1021/acs.cgd.5b00187","","","0.71073","MoKα","","0.0183","0.0183","","","0.0482","0.0482","","","","","","1.146","","","","has coordinates","138058","2020-10-21","18:00:00",""
"4514840","9.9417","0.0007","9.9417","0.0007","18.9939","0.0014","90","","90","","120","","1625.8","0.2","173","2","173","2","","","","","","","","6","P 31","P 31","144","","","","- C21 H26 B N O5 S -","- C21 H26 B N O5 S -","- C63 H78 B3 N3 O15 S3 -","3","1","","Kim, Jeongho; Shin, Minkyeong; Cho, Seung Hwan","Copper-Catalyzed Diastereoselective and Enantioselective Addition of 1,1-Diborylalkanes to Cyclic Ketimines and α-Imino Esters","ACS Catalysis","2019","9","9","8503","","10.1021/acscatal.9b02931","","","0.71073","MoKα","","0.1493","0.0588","","","0.1109","0.1359","","","","","","1.036","","","","has coordinates,has disorder","220001","2020-10-21","18:00:00",""
"4514899","19.4343","0.0004","19.4343","0.0004","6.0779","0.0002","90","","90","","120","","1988.03","0.09","293","2","293","2","","","","","","","","4","P 31","P 31","144","","tert-butyl (2S,3R)-2-(((benzyloxy)carbonyl)oxy)-3-((tert-butoxycarbonyl)amino)-2-cyano-3-phenylpropanoate","","- C27 H32 N2 O7 -","- C27 H32 N2 O7 -","- C81 H96 N6 O21 -","3","1","","Nanjo, Takeshi; Zhang, Xuan; Tokuhiro, Yusuke; Takemoto, Yoshiji","Divergent and Scalable Synthesis of α-Hydroxy/Keto-β-amino Acid Analogues by the Catalytic Enantioselective Addition of Glyoxylate Cyanohydrin to Imines","ACS Catalysis","2019","","","10087","","10.1021/acscatal.9b03394","","x-ray","1.54184","CuKα","","0.0702","0.0645","","","0.1746","0.1803","","","","","","1.165","","","","has coordinates","220057","2020-10-21","18:00:00",""
"4518140","11.835","0.0017","11.835","0.0017","43.729","0.009","90","","90","","120","","5304.4","1.5","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C42.5 H27.83 Cl4 N2.83 O4.83 -","- C42.5365 H27.9185 Cl4 N2.8455 O4.8455 -","- C255.219 H167.511 Cl24 N17.073 O29.073 -","6","2","","Shang, Xiaobo; Song, Inho; Lee, Jeong Hyeon; Choi, Wanuk; Ahn, Jaeyong; Ohtsu, Hiroyoshi; Kim, Jin Chul; Koo, Jin Young; Kwak, Sang Kyu; Oh, Joon Hak","Surface-Doped Quasi-2D Chiral Organic Single Crystals for Chiroptical Sensing","ACS Nano","2020","","","","","10.1021/acsnano.0c07012","","","0.7","synchrotron","","0.0956","0.0861","","","0.2344","0.2443","","","","","","1.044","","","","has coordinates","258384","2020-10-21","18:00:00",""
"4519244","28.6928","0.0009","28.6928","0.0009","5.8824","0.0003","90","","90","","120","","4194","0.3","170","2","170","","","","","","","","","4","P 31","P 31","144","","","","- C24 H19 N O2 -","- C24 H19 N O2 -","- C216 H171 N9 O18 -","9","3","","Han, Xiao-Qing; Wang, Lei; Yang, Ping; Liu, Jing-Yuan; Xu, Wei-Yan; Zheng, Chao; Liang, Ren-Xiao; You, Shu-Li; Zhang, Junliang; Jia, Yi-Xia","Enantioselective Dearomative Mizoroki–Heck Reaction of Naphthalenes","ACS Catalysis","2021","","","655","661","10.1021/acscatal.1c05008","","","1.54178","CuKα","","0.0699","0.0559","","","0.1358","0.1553","","","","","","1.106","","","","has coordinates","271740","2022-01-03","20:59:18",""
"5000048","8.859","0.001","8.859","0.001","38.119","0.005","90","","90","","120","","2590.85","","","","","","","","","","","","","5","P 31","P 31","144","","","","- C37 H42 Mg N4 O7 -","- C37 H42 Mg N4 O7 -","- C111 H126 Mg3 N12 O21 -","3","1","","Chow, H.-C.; Serlin, R.; Strouse, C. E.","Crystal and Molecular Structure and Absolute Configuration of Ethyl Chlorophyllide a Dihydrate. Model for the Different Spectral Forms of Chlorophyll a","Journal of the American Chemical Society","1975","97","25","7230","7237","10.1021/ja00858a006","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000057","21.262","0.01","21.262","0.01","5.984","0.005","90","","90","","120","","2342.77","","","","","","","","","","","","","3","P 31","P 31","144","","","","- C10 H20 O -","- C10 H20 O -","- C90 H180 O9 -","9","3","","Bombicz, P.; Buschmann, J.; Luger, P.; Dung, Nguyen Xuan; Nam, Chu Ba","Crystal structure of (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanol, (-)-menthol","Zeitschrift für Kristallographie - Crystalline Materials","1999","214","7","420","423","10.1524/zkri.1999.214.7.420","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7007431","9.5746","0.0003","9.5746","0.0003","18.2224","0.0007","90","","90","","120","","1446.7","0.08","120","2","120","2","","","","","","","","5","P 31","P 31","144","","","","- C24 H21 B Fe O2 -","- C24 H21 B Fe O2 -","- C72 H63 B3 Fe3 O6 -","3","1","","Bresner, Christopher; Day, Joanna K.; Coombs, Natalie D.; Fallis, Ian A.; Aldridge, Simon; Coles, Simon J.; Hursthouse, Michael B.","Fluoride anion binding by cyclic boronic esters: influence of backbone chelate on receptor integrity.","Dalton transactions (Cambridge, England : 2003)","2006","","30","3660","3667","10.1039/B605031J","","","0.71073","MoKα","","0.0271","0.026","","","0.0685","0.0696","","","","","","0.89","","","","has coordinates","179778","2020-10-21","18:00:00",""
"7009885","11.295","0.003","11.294","0.002","20.57","0.006","90.08","0.02","89.93","0.02","120.03","0.01","2271.8","1","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C24 H21 Co F12 N2 O7 -","- C24 H21 Co F12 N2 O7 -","- C72 H63 Co3 F36 N6 O21 -","3","1","","Caneschi, Andrea; Gatteschi, Dante; Lalioti, Nikolia; Sangregorio, Claudio; Sessoli, Roberta","Supramolecular interactions and magnetism of metal‒radical chains †","Journal of the Chemical Society, Dalton Transactions","2000","","21","3907","","10.1039/b004244g","","","0.71069","MoKa","","0.0682","0.0433","","0.1345","0.1179","","","","1.043","1.066","1.066","","","","","has coordinates","179802","2020-10-21","18:00:00",""
"7011035","14.3884","0.0001","14.3884","0.0001","27.2216","0.0001","90","","90","","120","","4880.56","0.05","180","2","180","2","","","","","","","","7","P 31","P 31","144","","","","- C65.5 H48.5 Ag2 F12 N9.5 O3 P2 -","- C65.5 H48.5 Ag2 F12 N9.5 O3 P2 -","- C196.5 H145.5 Ag6 F36 N28.5 O9 P6 -","3","1","","Jacqueline Hamblin; Laura J. Childs; Nathaniel W. Alcock; Michael J. Hannon","Directed one-pot syntheses of enantiopure dinuclear silver(I) and copper(I) metallo-supramolecular double helicates","J. Chem. Soc., Dalton Trans.","2002","","2","164","169","10.1039/b106987j","","","0.71073","MoKα","","0.0593","0.037","","","0.0749","0.082","","","","","","0.958","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7011036","10.5111","0.0014","10.5111","0.0014","27.891","0.005","90","","90","","120","","2668.6","0.7","293","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C24 H56 Li4 N4 Si4 -","- C24 H56 Li4 N4 Si4 -","- C72 H168 Li12 N12 Si12 -","3","1","","Jian-Feng Li; Lin-Hong Weng; Xue-Hong Wei; Dian-Sheng Liu","Synthesis and structures of novel chiral lithium amidinates and mono- and di-lithium (1R,2R)-(−)-1,2-(NHSiMe3)2C6H10","J. Chem. Soc., Dalton Trans.","2002","","7","1401","1405","10.1039/b106992f","","","0.71073","MoKα","","0.077","0.0591","","","0.144","0.1536","","","","","","1.076","","","","has coordinates","179814","2020-10-21","18:00:00",""
"7013729","9.0763","0.0003","9.0763","0.0003","20.7667","0.0006","90","","90","","120","","1481.55","0.08","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C16 H21 N5 Ni O8 -","- C16 H21 N5 Ni O8 -","- C48 H63 N15 Ni3 O24 -","3","1","","Kirin, Srecko I.; Happel, Christoph M.; Hrubanova, Silvia; Weyhermuller, Thomas; Klein, Christoph; Metzler-Nolte, Nils","Synthesis, structure and comparison of the DNA cleavage ability of metal complexes M(II)L with the N-(2-ethoxyethanol)-bis(2-picolyl)amine ligand L (M = Co, Ni, Cu and Zn).","Dalton transactions (Cambridge, England : 2003)","2004","","8","1201","1207","10.1039/b313634e","","","0.71073","MoKα","","0.0219","0.0211","","","0.0505","0.051","","","","","","1.032","","","","has coordinates","179841","2020-10-21","18:00:00",""
"7014589","8.9076","0.0003","8.9076","0.0003","21.4007","0.001","90","","90","","120","","1470.55","0.1","150","2","150","2","","","","","","","","5","P 31","P 31","144","","","","- C19 H20 Cl2 N4 Pd -","- C19 H20 Cl2 N4 Pd -","- C57 H60 Cl6 N12 Pd3 -","3","1","","Chang, Yung-Hung; Liu, Zu-Yin; Liu, Yi-Hung; Peng, Shei-Ming; Chen, Jwu-Ting; Liu, Shiuh-Tzung","Palladium(II) complexes based on 1,8-naphthyridine functionalized N-heterocyclic carbenes (NHC) and their catalytic activity.","Dalton transactions (Cambridge, England : 2003)","2011","40","2","489","494","10.1039/c0dt00990c","","","0.71073","MoKα","","0.0379","0.0324","","","0.0807","0.0825","","","","","","1.037","","","","has coordinates","179849","2020-10-21","18:00:00",""
"7018400","17.4335","0.0002","17.4335","0.0002","31.0829","0.0004","90","","90","","120","","8181.28","0.17","233","2","233","2","","","","","","","","5","P 31","P 31","144","","","","- C103 H90 Cl8 Ni3 P8 -","- C103 H88 Cl8 Ni3 P8 -","- C309 H264 Cl24 Ni9 P24 -","3","1","","Reitsamer, Christian; Stallinger, Silvia; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Obendorf, Dagmar; Peringer, Paul","Novel access to carbodiphosphoranes in the coordination sphere of group 10 metals: template synthesis and protonation of PCP pincer carbodiphosphorane complexes of C(dppm)(2).","Dalton transactions (Cambridge, England : 2003)","2012","41","12","3503","3514","10.1039/c2dt11949h","","","0.71073","MoKα","","0.0709","0.063","","","0.1703","0.1792","","","","","","1.072","","","","has coordinates","179888","2020-10-21","18:00:00",""
"7020273","14.261","0.005","14.261","0.005","12.252","0.005","90","0.005","90","0.005","120","0.005","2157.9","1.4","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C33 H27 Bi Fe3 O6 -","- C33 H27 Bi Fe3 O6 -","- C99 H81 Bi3 Fe9 O18 -","3","1","","Chandrasekhar, Vadapalli; Metre, Ramesh K.","Bismuth-ferrocene carboxylates: synthesis and structure.","Dalton transactions (Cambridge, England : 2003)","2012","41","38","11684","11691","10.1039/c2dt31153d","","","0.71069","MoKα","","0.0491","0.0409","","","0.0754","0.0794","","","","","","0.879","","","","has coordinates","179906","2020-10-21","18:00:00",""
"7020652","14.128","0.002","14.128","0.002","10.158","0.001","90","","90","","120","","1755.9","0.4","293","","293","","","","","","","","","3","P 31","P 31","144","","","","- Er F4 K -","- Er F4 K -","- Er18 F72 K18 -","18","6","","Grzechnik, Andrzej; Khaidukov, Nicholas; Friese, Karen","Crystal structures and stability of trigonal KLnF4 fluorides (Ln = Y, Ho, Er, Tm, Yb).","Dalton transactions (Cambridge, England : 2003)","2013","42","2","441","447","10.1039/c2dt31483e","","x-ray","0.4","","","0.0386","0.0312","","","0.075","0.078","","","","1.08","1.08","1.05","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7020653","14.19","0.001","14.19","0.001","10.2","0.001","90","","90","","120","","1778.7","0.2","293","","293","","","","","","","","","3","P 31","P 31","144","","","","- F4 Ho K -","- F4 Ho K -","- F72 Ho18 K18 -","18","6","","Grzechnik, Andrzej; Khaidukov, Nicholas; Friese, Karen","Crystal structures and stability of trigonal KLnF4 fluorides (Ln = Y, Ho, Er, Tm, Yb).","Dalton transactions (Cambridge, England : 2003)","2013","42","2","441","447","10.1039/c2dt31483e","","x-ray","0.4","","","0.0344","0.0304","","","0.035","0.0358","","","","1.21","1.21","1.19","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7022040","11.4765","0.0002","11.4765","0.0002","26.9628","0.0007","90","","90","","120","","3075.49","0.11","100","1","100","1","","","","","","","","6","P 31","P 31","144","","","","- C40 H58 Li2 N2 O2 Si2 -","- C40 H58 Li2 N2 O2 Si2 -","- C120 H174 Li6 N6 O6 Si6 -","3","1","","Chapurina, Yulia; Guillot, Régis; Lyubov, Dmitrii; Trifonov, Alexander; Hannedouche, Jérôme; Schulz, Emmanuelle","LiCl-effect on asymmetric intramolecular hydroamination catalyzed by binaphthylamido yttrium complexes.","Dalton transactions (Cambridge, England : 2003)","2013","42","2","507","520","10.1039/c2dt31265d","","x-ray","0.71073","MoKα","","0.0846","0.0476","","","0.1084","0.1235","","","","","","1.021","","","","has coordinates","179925","2020-10-21","18:00:00",""
"7022705","10.62017","0.00015","10.62017","0.00015","9.84171","0.00014","90","","90","","120","","961.31","0.02","293","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C11 H11 N O5 Sr -","- C11 H11 N O5 Sr -","- C33 H33 N3 O15 Sr3 -","3","1","","Guo, Ping-Chun; Chu, Zhenyu; Ren, Xiao-Ming; Ning, Wei-Hua; Jin, Wanqin","Comparative study of structures, thermal stabilities and dielectric properties for a ferroelectric MOF [Sr(μ-BDC)(DMF)]∞with its solvent-free framework.","Dalton transactions (Cambridge, England : 2003)","2013","42","18","6603","6610","10.1039/c3dt32880e","","","1.54184","CuKα","","0.0242","0.0242","","","0.0642","0.0642","","","","","","1.071","","","","has coordinates","179932","2020-10-21","18:00:00",""
"7022706","10.6396","0.0003","10.6396","0.0003","9.8731","0.0003","90","","90","","120","","967.91","0.05","403","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C11 H11 N O5 Sr -","- C11 H11 N O5 Sr -","- C33 H33 N3 O15 Sr3 -","3","1","","Guo, Ping-Chun; Chu, Zhenyu; Ren, Xiao-Ming; Ning, Wei-Hua; Jin, Wanqin","Comparative study of structures, thermal stabilities and dielectric properties for a ferroelectric MOF [Sr(μ-BDC)(DMF)]∞with its solvent-free framework.","Dalton transactions (Cambridge, England : 2003)","2013","42","18","6603","6610","10.1039/c3dt32880e","","","1.54184","CuKα","","0.0231","0.023","","","0.0636","0.0636","","","","","","1.148","","","","has coordinates,has disorder","179932","2020-10-21","18:00:00",""
"7022707","10.6123","0.0002","10.6123","0.0002","9.8289","0.0002","90","","90","","120","","958.64","0.03","243","2","243","2","","","","","","","","5","P 31","P 31","144","","","","- C11 H11 N O5 Sr -","- C11 H11 N O5 Sr -","- C33 H33 N3 O15 Sr3 -","3","1","","Guo, Ping-Chun; Chu, Zhenyu; Ren, Xiao-Ming; Ning, Wei-Hua; Jin, Wanqin","Comparative study of structures, thermal stabilities and dielectric properties for a ferroelectric MOF [Sr(μ-BDC)(DMF)]∞with its solvent-free framework.","Dalton transactions (Cambridge, England : 2003)","2013","42","18","6603","6610","10.1039/c3dt32880e","","","1.54184","CuKα","","0.0204","0.0204","","","0.0553","0.0554","","","","","","1.115","","","","has coordinates","179932","2020-10-21","18:00:00",""
"7025793","8.9918","0.0003","8.9918","0.0003","22.6476","0.001","90","","90","","120","","1585.79","0.1","100","2","100","2","","","","","","","synthesis as described","5","P 31","P 31","144","","","","- C21 H33 N3 O2 Zn -","- C21 H33 N3 O2 Zn -","- C63 H99 N9 O6 Zn3 -","3","1","","Ternel, Jérémy; Delevoye, Laurent; Agbossou-Niedercorn, Francine; Roisnel, Thierry; Gauvin, Régis M; Thomas, Christophe M.","Design of a well-defined, silica-supported chiral Zn scaffold for enantioselective catalysis.","Dalton transactions (Cambridge, England : 2003)","2010","39","16","3802","3804","10.1039/c003552c","","x-ray","0.71073","MoKα","","0.0426","0.0314","","","0.053","0.0559","","","","","","0.995","","","","has coordinates","179963","2020-10-21","18:00:00",""
"7031520","8.9081","0.0006","8.9081","0.0006","26.125","0.002","90","","90","","120","","1795.4","0.2","298","2","298","2","","","","","","","","5","P 31","P 31","144","","","","- C26 H28 Al N3 O -","- C26 H28 Al N3 O -","- C78 H84 Al3 N9 O3 -","3","1","","Kong, Wei-Li; Chai, Zuo-Yun; Wang, Zhong-Xia","Synthesis of N,N,O-chelate zinc and aluminum complexes and their catalysis in the ring-opening polymerization of ε-caprolactone and rac-lactide.","Dalton transactions (Cambridge, England : 2003)","2014","43","38","14470","14480","10.1039/c4dt01364f","","","0.71073","MoKα","","0.1798","0.0429","","","0.0489","0.0663","","","","","","0.711","","","","has coordinates","180021","2020-10-21","18:00:00",""
"7031966","12.457","0.002","12.457","0.002","22.235","0.004","90","","90","","120","","2988.1","0.9","180","2","180","2","","","","","","","","7","P 31","P 31","144","","","","- C40 H46 Al2 Cl Li Mn N6 -","- C40 H46 Al2 Cl Li Mn N6 -","- C120 H138 Al6 Cl3 Li3 Mn3 N18 -","3","1","","García-Rodríguez, Raúl; Bullock, Thomas H.; McPartlin, Mary; Wright, Dominic S.","Synthesis and structures of tris(2-pyridyl)aluminate sandwich compounds [{RAl(2-py')2}2M] (py' = 2-pyridyl, M = Ca, Mn, Fe).","Dalton transactions (Cambridge, England : 2003)","2014","43","37","14045","14053","10.1039/c4dt00951g","","","0.71073","MoKα","","0.1446","0.0653","","","0.1468","0.1655","","","","","","0.979","","","","has coordinates,has disorder","180025","2020-10-21","18:00:00",""
"7036028","15.191","0.0019","15.191","0.0019","12.3499","0.0018","90","","90","","120","","2468.1","0.6","173","2","173","2","","","","","","","","5","P 31","P 31","144","","","","- C33 H45 Cl2 N3 Si -","- C33 H45 Cl2 N3 Si -","- C99 H135 Cl6 N9 Si3 -","3","1","","Tacke, Reinhold; Kobelt, Claudia; Baus, Johannes A.; Bertermann, Rüdiger; Burschka, Christian","Synthesis, structure and reactivity of a donor-stabilised silylene with a bulky bidentate benzamidinato ligand.","Dalton transactions (Cambridge, England : 2003)","2015","44","33","14959","14974","10.1039/c5dt01581b","","","0.71073","MoKα","","0.0612","0.047","","","0.1102","0.1178","","","","","","0.971","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7036409","15.166","0.0009","15.166","0.0009","9.98","0.0007","90","","90","","120","","1987.9","0.2","295","2","295","2","","","","","","","","7","P 31","P 31","144","","fac-tricarbonyl(2,2' bipyridine)(9H-pyrido[3,4-b]indole)rhenium(I) trifluoromethanesulfonate","","- C25 H16 F3 N4 O6 Re S -","- C25 H16 F3 N4 O6 Re S -","- C75 H48 F9 N12 O18 Re3 S3 -","3","1","","Maisuls, Iván; Wolcan, Ezequiel; Piro, Oscar E.; Etcheverría, Gustavo A; Petroselli, Gabriela; Erra-Ballsels, Rosa; Cabrerizo, Franco M.; Ruiz, Gustavo T.","Norharmane rhenium(i) polypyridyl complexes: synthesis, structural and spectroscopic characterization.","Dalton transactions (Cambridge, England : 2003)","2015","44","39","17064","17074","10.1039/c5dt02790j","","","0.71073","MoKα","","0.0648","0.0537","","","0.139","0.1457","","","","","","0.984","","","","has coordinates","161155","2020-10-21","18:00:00",""
"7042625","14.4246","0.0007","14.4246","0.0007","21.3472","0.0012","90","","90","","120","","3846.6","0.3","100","2","100.15","","","","","","","","","6","P 31","P 31","144","","","","- C43.78 H34 Cl3.56 N6 O6.22 Te6 -","- C43.78 H34 Cl3.56 N6 O6.22 Te6 -","- C131.34 H102 Cl10.68 N18 O18.66 Te18 -","3","1","","Ho, Peter Cheng-Wei; Rafique, Jamal; Lee, Jiwon; Lee, Myongwon Lucia; Jenkins, Hilary A.; Britten, James F.; Braga, Antonio Luiz; Vargas-Baca, Ignacio","Synthesis and Structural Characterisation of the Aggregates of Benzo-1,2-Chalcogenazole 2-Oxides","Dalton Trans.","2017","","","","","10.1039/C7DT00612H","","","0.71073","MoKα","","0.0434","0.033","","","0.0644","0.0686","","","","","","1.031","","","","has coordinates,has disorder","194716","2020-10-21","18:00:00",""
"7044601","13.5855","0.0006","13.5855","0.0006","26.1826","0.0012","90","","90","","120","","4185","0.3","100","2","100","2","","","","","","","","6","P 31","P 31","144","","","","- C54 H68 Cl8 N2 P2 Ru2 -","- C54 H68 Cl8 N2 P2 Ru2 -","- C162 H204 Cl24 N6 P6 Ru6 -","3","1","","Broomfield, Lewis Marc; Alonso-Moreno, Carlos; Martin, Eddy; Shafir, Alexandr; Posadas, Inmaculada; Ceña, Valentín; Castro-Osma, José Antonio","Aminophosphine Ligands as a Privileged Platform for Development of Antitumoral Ruthenium(II) Arene Complexes","Dalton Trans.","2017","","","","","10.1039/C7DT03369A","","","0.71073","MoKα","","0.0251","0.0245","","","0.0578","0.0584","","","","","","1.041","","","","has coordinates,has disorder","202465","2020-10-21","18:00:00",""
"7045901","15.7761","0.0002","15.7761","0.0002","9.6684","0.0001","90","","90","","120","","2083.94","0.04","100","2","100","2","","","","","","","","6","P 31","P 31","144","","","","- C5 H13 Au Cl O P -","- C5 H13 Au Cl O P -","- C45 H117 Au9 Cl9 O9 P9 -","9","3","","Gallen, Albert; Orgué, Sílvia; Muller, Guillermo; Escudero-Adán, Eduardo C; Riera, Antoni; Verdaguer, Xavier; Grabulosa, Arnald","Synthesis and coordination chemistry of enantiopure t-BuMeP(O)H.","Dalton transactions (Cambridge, England : 2003)","2018","47","15","5366","5379","10.1039/c8dt00897c","","","0.7107","MoKα","","0.0513","0.0508","","","0.1279","0.1282","","","","","","1.106","","","","has coordinates","229854","2020-10-21","18:00:00",""
"7052408","15.2283","0.0004","15.2283","0.0004","12.091","0.0002","90","","90","","120","","2428.26","0.1","123","2","123","2","","","","","","","","4","P 31","P 31","144","[Al(N,N'-Dipamidine)(Me)2]","","","- C34 H47 Al N2 -","- C34 H47 Al N2 -","- C102 H141 Al3 N6 -","3","1","","René T. Boeré; Marcus L. Cole; Peter C. Junk","The syntheses and structures of some main group complexes of the sterically hindered N,N?-bis(2,6-diisopropylphenyl)-4-toluamidinate ligand","New Journal of Chemistry","2005","29","1","128","","10.1039/b409086a","","x-ray","0.71073","MoKα","","0.0783","0.0477","","","0.0946","0.1117","","","","","","1.063","","","","has coordinates,has disorder","180078","2020-10-21","18:00:00",""
"7052778","14.862","0.002","14.862","0.002","34.432","0.008","90","","90","","120","","6586","2","298","2","298","2","","","","","","","","7","P 31","P 31","144","","","","- C84.33 H78.33 Cl F21 O8 P2 Yb -","- C78 H69 F21 O8 P2 Yb -","- C234 H207 F63 O24 P6 Yb3 -","3","1","","Lin, Yiji; Wan, Shigang; Zou, Fang; Wang, Yuekui; Zhang, Hui","Structure–chiroptical property relationship of kinetically labile camphor-derivative β-diketone Yb(iii) complexes: do the adducts coexist as diastereomers or not?","New Journal of Chemistry","2011","35","11","2584","","10.1039/c1nj20430k","","","0.71073","MoKα","","0.0776","0.0653","","","0.1761","0.186","","","","","","1.009","","","","has coordinates,has disorder","282882","2023-04-27","15:29:03",""
"7058501","17.5135","0.0005","17.5135","0.0005","10.5236","0.0003","90","","90","","120","","2795.38","0.14","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C28 H43 N3 Ni2 O10 S2 -","- C28 H43 N3 Ni2 O10 S2 -","- C84 H129 N9 Ni6 O30 S6 -","3","1","","Kumar, Rakesh; Mutreja, Vishal; Sharma, Gyaneshwar; Kumar, Sanjeev; Ali, Anzar; Mehta, S. K.; Venugopalan, P.; Kataria, Ramesh; Sahoo, Subash Chandra","The role of a weakly coordinating thioether group in ligation controlled molecular self-assemblies and their inter-conversions in Ni(ii) complexes of l-methionine derived ligand","New Journal of Chemistry","2019","43","28","11222","","10.1039/C9NJ02573A","","x-ray","0.71073","MoKα","","0.0643","0.0599","","","0.176","0.179","","","","","","1.03","","","","has coordinates","224677","2020-10-21","18:00:00",""
"7059987","10.2089","0.0003","10.2089","0.0003","26.3489","0.001","90","","90","","120","","2378.21","0.13","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C36 H30 Cl Cu N3 P -","- C36 H30 Cl Cu N3 P -","- C108 H90 Cl3 Cu3 N9 P3 -","3","1","","Kumari, Sheela; Ratnam, Anand; Mawai, Kiran; Chaudhary, Virendra Kumar; Mohanty, Aurobinda; Ghosh, Kaushik","Cu(i) based catalysts derived from bidentate ligands and studies on the effect of substituents for N-arylation of benzimidazoles and indoles","New Journal of Chemistry","2020","44","45","19591","19597","10.1039/D0NJ02568B","","","0.71073","MoKα","","0.0365","0.0336","","","0.071","0.072","","","","","","1.03","","","","has coordinates","259618","2020-12-06","14:33:22",""
"7100845","21.224","0.01","21.224","0.01","7.71","0.005","90","","90","","120","","3008","3","296","2","296","2","","","","","","","","5","P 31","P 31","144","","","","- C17.17 H8 F6 O4 Zn -","- C17.25 H8 F6 O4 Zn -","- C103.5 H48 F36 O24 Zn6 -","6","2","","Angeles Monge; Natalia Snejko; Enrique Gutierrez-Puebla; Manuela Medina; Concepcion Cascales; Marta Iglesias; Berta Gomez-Lor","One Teflon®-like Channelled Nanoporous Polymer with a Chiral and New Uninodal 4-connected Net. Sorption and catalityc properties.","Chemical Communications","2005","","","","","10.1039/b415960h","","","","","","","","","","","","","","","","","","","","","has coordinates,has disorder","130149","2020-10-21","18:00:00",""
"7100851","11.172","0.004","11.172","0.004","13.401","0.007","90","","90","","120","","1448.4","1","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- C20 H26 N O4 P -","- C20 H26 N O4 P -","- C60 H78 N3 O12 P3 -","3","1","","Mario Ordonez; Carlos Cativiela; Eugenio Hernandez-Fernandez; Janet Xahuentitla","Asymmetric alkylation of dimethoxyphosphoryl-N-[1-(S)-alfa-methylbenzyl)acetamide enolates. Synthesis of both stereoisomers from the same source of chirality changing the equivalents of LDA","Chemical Communications","2005","","","","","10.1039/b416616g","","","","","","","","","","","","","","","","","","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7102318","24.2871","0.0009","24.2871","0.0009","12.1358","0.0006","90","","90","","120","","6199.4","0.4","173","2","150","2","","","","","","","","3","P 31","P 31","144","","","","- C105 H90 O15 -","- C105 H90 O15 -","- C315 H270 O45 -","3","1","","Dalgarno, Scott J.; Tian, Jian; Warren, John E.; Clark, Thomas E.; Makha, Mohamed; Raston, Colin L.; Atwood, Jerry L.","Calix[5]arene: a versatile sublimate that displays gas sorption properties","Chemical Communications (Cambridge, United Kingdom)","2007","","46","4848","4850","10.1039/b712621b","","","0.6907","Synchrotron","","0.1354","0.1225","","","0.3215","0.3309","","","","","","1.044","","","","has coordinates","210775","2020-10-21","18:00:00",""
"7102949","24.194","0.003","24.194","0.003","13.04","0.003","90","","90","","120","","6610.2","1.9","150","1","150","2","","","","","","","","4","P 31","P 31","144","","","","- C34 H40 N2 O2 -","- C34 H40 N2 O2 -","- C306 H360 N18 O18 -","9","3","","Kim, Hyunwoo; Choi, Doo Seoung; Yen, Cindy Pai-Hui; Lough, Alan J; Song, Choong Eui; Chin, Jik","Diastereoselective diaza-Cope rearrangement reaction.","Chemical communications (Cambridge, England)","2008","","11","1335","1337","10.1039/b716253g","","","0.71073","MoKα","","0.1345","0.0595","","","0.1071","0.1299","","","","","","0.977","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7107199","13.41","0.005","13.41","0.005","8.943","0.005","90","","90","","120","","1392.7","1.1","296","2","296","2","","","","","","","","4","P 31","P 31","144","","","","- C20 H25 O2 P -","- C20 H25 O2 P -","- C60 H75 O6 P3 -","3","1","","Depeng Zhao; Lijuan Mao; Linqing Wang; Dongxu Yang; Rui Wang","Catalytic asymmetric construction of tetrasubstituted carbon stereocenters by conjugate addition of dialkyl phosphine oxides to B,B-disubstituted a,B-unsaturated carbonyl compounds","Chem.Commun.","2012","48","","889","","10.1039/c1cc16079f","","","0.71073","MoKα","","0.115","0.0604","","","0.1176","0.1399","","","","","","1.007","","","","has coordinates","180175","2020-10-21","18:00:00",""
"7107421","10.109","0.012","10.109","0.012","12.65","0.02","90","","90","","120","","1120","3","295","1","295","1","","","","","","","","5","P 31","P 31","144","","","","- C13 H23 N O S -","- C13 H23 N O S -","- C39 H69 N3 O3 S3 -","3","1","","Juan Alberto Sirvent; Francisco Foubelo; Miguel Yus","Diastereoselective indium-mediated allylation of N-tert-butanesulfinyl ketimines: easy access to asymmetric quaternary stereocenters bearing nitrogen atoms","Chem.Commun.","2012","48","","2543","","10.1039/c2cc17493f","","","0.71073","MoKα","","0.1177","0.0695","","","0.1527","0.1714","","","","","","0.849","","","","has coordinates","180178","2020-10-21","18:00:00",""
"7107422","10.2768","0.001","10.2768","0.001","12.75","0.002","90","","90","","120","","1166.2","0.2","297","1","297","1","","","","","","","","5","P 31","P 31","144","","","","- C14 H25 N O S -","- C14 H25 N O S -","- C42 H75 N3 O3 S3 -","3","1","","Juan Alberto Sirvent; Francisco Foubelo; Miguel Yus","Diastereoselective indium-mediated allylation of N-tert-butanesulfinyl ketimines: easy access to asymmetric quaternary stereocenters bearing nitrogen atoms","Chem.Commun.","2012","48","","2543","","10.1039/c2cc17493f","","","0.71073","MoKα","","0.0648","0.0467","","","0.1206","0.1328","","","","","","1.029","","","","has coordinates","180178","2020-10-21","18:00:00",""
"7109851","20.64863","0.00014","20.64863","0.00014","11.2327","0.0001","90","","90","","120","","4147.6","0.05","120","2","120","2","","","","","","","","5","P 31","P 31","144","","","","- C19 H29 N O S -","- C19 H29 N O S -","- C171 H261 N9 O9 S9 -","9","3","","Elise M. Rochette; William Lewis; Al G. Dossetter; Robert A. Stockman","Highly diastereoselective radical cyclisations of chiral sulfinimines","Chem.Commun.","2013","49","","9395","","10.1039/c3cc45452e","","","1.5418","CuKα","","0.0453","0.0432","","","0.122","0.1251","","","","","","1.046","","","","has coordinates,has disorder","180204","2020-10-21","18:00:00",""
"7110535","20.1096","0.0003","20.1096","0.0003","13.2079","0.0003","90","","90","","120","","4625.63","0.14","123","1","123","1","","","","","","","","6","P 31","P 31","144","","[{lanthanum(18-crown-6)tris-hydrate}{(diprotonated-p- sulfonatocalix[4]arene)}][chloride][decahydrate]","","- C40 H72 Cl La O35 S4 -","- C40 H40 Cl La O35 S4 -","- C120 H120 Cl3 La3 O105 S12 -","3","1","","Drljaca, Alexander; Hardie, Michaele J.; Raston, Colin L.; Webb, Helen R.; Johnson, Julian A.","Lanthanum(III) capture of 18-crown-6 in the cavity of p-sulfonatocalix[4]arene","Chemical Communications","1999","","12","1135","","10.1039/a902095k","","","0.71073","MoKα","","0.0721","0.0591","","","0.1592","0.172","","","","","","1.038","","","","has coordinates","180219","2020-10-21","18:00:00",""
"7111902","13.941","0.0009","13.941","0.0009","21.8405","0.0015","90","","90","","120","","3676","0.4","293","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C21 H22.5 Gd N3 O20.25 -","- C21 H9 Gd N3 O18.99 -","- C63 H27 Gd3 N9 O56.97 -","3","1","","Zheng Niu; Jian-Gong Ma; Wei Shi; Peng Cheng","Water molecule-driven reversible single-crystal to single-crystal transformation of a multi-metallic coordination polymer with controllable metal ion movement","Chem.Commun.","2014","50","","1839","","10.1039/c3cc47559j","","","0.71075","MoKα","","0.0805","0.0688","","","0.1646","0.1714","","","","","","1.035","","","","has coordinates","180233","2020-10-21","18:00:00",""
"7111954","10.6073","0.0015","10.6073","0.0015","35.206","0.01","90","","90","","120","","3430.5","1.2","273","2","273.15","","","","","","","","","4","P 31","P 31","144","","","","- C11.5 H11.5 N2 O2.5 -","- C11.5 H11.5 N2 O2.5 -","- C138 H138 N24 O30 -","12","4","","Qi-Long Peng; Shi-Peng Luo; Xiao-Er Xia; Liang-Xian Liu; Pei-Qiang Huang","The four-step total synthesis of (‒)-chaetominine","Chem.Commun.","2014","50","","1986","","10.1039/c3cc48833k","","","0.71073","MoKα","","0.1316","0.0973","","","0.2628","0.2887","","","","","","0.9916","","","","has coordinates","180233","2020-10-21","18:00:00",""
"7112024","12.741","0.001","12.741","0.001","27.303","0.003","90","","90","","120","","3838.4","0.6","293","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C49 H70 N6 O4 S3 -","- C49 H70 N6 O4 S3 -","- C147 H210 N18 O12 S9 -","3","1","","Galit Parvari; Senthilmurugan Annamalai; Iris Borovoi; Helena Chechik; Mark Botoshansky; Doron Pappo; Ehud Keinan","Multifarenes: new modular cavitands","Chem.Commun.","2014","50","","2494","","10.1039/c3cc48284g","","","0.71073","MoKα","","0.0914","0.0673","","","0.192","0.2091","","","","","","1.047","","","","has coordinates","180234","2020-10-21","18:00:00",""
"7112516","7.0111","0.0003","7.0111","0.0003","5.4843","0.0004","90","","90","","120","","233.47","0.02","153","","153","","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Ishikawa, Kazuhiko; Tanaka, Masahito; Suzuki, Toshiya; Sekine, Akiko; Kawasaki, Tsuneomi; Soai, Kenso; Shiro, Motoo; Lahav, Meir; Asahi, Toru","Absolute chirality of the γ-polymorph of glycine: correlation of the absolute structure with the optical rotation.","Chemical communications (Cambridge, England)","2012","48","48","6031","","10.1039/c2cc30549f","","","1.54187","CuKα","","","0.0302","","","","0.0691","","","","","","1.088","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112926","24.7849","0.0005","24.7849","0.0005","13.068","0.0002","90","","90","","120","","6952.1","0.2","140","","140","","","","","","","","","4","P 31","P 31","144","","","","- C38 H32 N2 O4 -","- C38 H32 N2 O4 -","- C342 H288 N18 O36 -","9","3","","Kawamoto, Masuki; Shiga, Natsuki; Takaishi, Kazuto; Yamashita, Takashi","Non-destructive erasable molecular switches and memory using light-driven twisting motions.","Chemical communications (Cambridge, England)","2010","46","44","8344","8346","10.1039/c0cc02685a","","","1.54187","CuKα","","0.0383","0.0345","","","0.0861","0.0889","","","","","","1.068","","","","has coordinates,has disorder","180243","2020-10-21","18:00:00",""
"7119325","9.98291","0.00007","9.98291","0.00007","11.95223","0.00009","90","","90","","120","","1031.56","0.013","150","","150","","","","","","","","","3","P 31","P 31","144","","","","- C21 H12 O2 -","- C21 H12 O2 -","- C63 H36 O6 -","3","1","","Ngamsomprasert, Niti; Dang, Jing-Shuang; Higashibayashi, Shuhei; Yakiyama, Yumi; Sakurai, Hidehiro","Sumanene derivatives functionalized at the internal carbon.","Chemical communications (Cambridge, England)","2017","53","4","697","700","10.1039/c6cc08970d","","","1.54184","CuKα","","0.0332","0.033","","","0.1092","0.1095","","","","","","1.063","","","","has coordinates","189922","2020-10-21","18:00:00",""
"7121212","23.629","0.003","23.629","0.003","16.877","0.002","90","","90","","120","","8160.5","1.8","93","2","93","2","","","","","","","","6","P 31","P 31","144","","","","- C34.67 H38.33 Cl4.33 Fe2 N4 Pd -","- C34.6667 H38.3333 Cl4.33333 Fe2 N4 Pd -","- C312 H345 Cl39 Fe18 N36 Pd9 -","9","3","","Haraguchi, Ryosuke; Hoshino, Shun; Yamazaki, Tatsuro; Fukuzawa, Shin-Ichi","Chiral triazolylidene-Pd-PEPPSI: synthesis, characterization, and application in asymmetric Suzuki-Miyaura cross-coupling.","Chemical communications (Cambridge, England)","2018","54","17","2110","2113","10.1039/c7cc09960f","","","0.71075","MoKα","","0.1107","0.088","","","0.1868","0.2047","","","","","","1.063","","","","has coordinates","228215","2020-10-21","18:00:00",""
"7123035","22.2424","0.0005","22.2424","0.0005","14.5434","0.0003","90","","90","","120","","6231","0.2","150","2","150","2","","","","","","","","5","P 31","P 31","144","","","","- C18 H48 B10 N6 S -","- C18 H48 B10 N6 S -","- C162 H432 B90 N54 S9 -","9","3","","Vrana, Jan; Holub, Josef; Samsonov, Maksim Andreevich; Ruzickova, Zdenka; Fanfrlik, Jindrich; Hnyk, Drahomír; Růžička, Aleš","Thiaborane clusters with the exoskeletal B-H group","Chemical Communications","2019","","","","","10.1039/C9CC00952C","","","1.54178","CuKα","","0.1335","0.1139","","","0.2926","0.3213","","","","","","1.286","","","","has coordinates,has disorder","213769","2020-10-21","18:00:00",""
"7124712","9.7393","0.0012","9.7393","0.0012","18.532","0.003","90","","90","","120","","1522.3","0.4","293","2","293","2","","","","","","","","6","P 31","P 31","144","","(S)-Diisopropyl(2,2-dioxido-4-phenyl-3,4-dihydrobenzo[e][1,2,3]oxathiazin-4-yl)phosphonate","","- C19 H24 N O6 P S -","- C19 H24 N O6 P S -","- C57 H72 N3 O18 P3 S3 -","3","1","","Yan, Zhong; Wu, Bo; Gao, Xiang; Zhou, Yong-Gui","Enantioselective synthesis of quaternary α-aminophosphonates by Pd-catalyzed arylation of cyclic α-ketiminophosphonates with arylboronic acids.","Chemical communications (Cambridge, England)","2016","52","72","10882","10885","10.1039/c6cc04096a","","","0.71073","MoKα","","0.0409","0.0381","","","0.0876","0.0892","","","","","","1.036","","","","has coordinates","234154","2020-10-21","18:00:00",""
"7124719","10.784","0.003","10.784","0.003","10.863","0.003","90","","90","","120","","1094.1","0.5","296","2","296","2","","","","","","","","3","P 31","P 31","144","","","","- C20 H14 O2 -","- C20 H14 O2 -","- C60 H42 O6 -","3","1","","Zhang, Xin; Chen, Lin; Chen, Xiang-Yu; Zhang, Hanzhi; Yang, Liuqing; Yang, Fengchun","Effective separation of single-walled carbon nanotubes and their very different electrochemical behaviours.","Chemical communications (Cambridge, England)","2016","52","59","9287","9290","10.1039/c6cc04139f","","","0.71073","MoKα","","0.046","0.0372","","","0.0673","0.0717","","","","","","1.036","","","","has coordinates","234161","2020-10-21","18:00:00",""
"7125156","15.6261","0.0003","15.6261","0.0003","6.58142","0.00014","90","","90","","120","","1391.72","0.05","99.98","0.1","99.98","0.1","","","","","","","","5","P 31","P 31","144","","","","- C19 H18 Br N O4 -","- C19 H18 Br N O4 -","- C57 H54 Br3 N3 O12 -","3","1","","Donslund, Bjarke S.; Jessen, Nicolaj Inunnguaq; Jakobsen, Joakim Bøgelund; Monleón, Alicia; Nielsen, Rune Pagh; Jørgensen, Karl Anker","Enantioselective formation of cyclopropane spiroindenes from benzofulvenes by phase transfer catalysis.","Chemical communications (Cambridge, England)","2016","52","84","12474","12477","10.1039/c6cc07170h","","x-ray","0.71073","MoKα","","0.0374","0.0292","","","0.0491","0.0517","","","","","","1.05","","","","has coordinates","234560","2020-10-21","18:00:00",""
"7127411","12.3959","0.00015","12.3959","0.00015","13.34104","0.00013","90","","90","","120","","1775.32","0.03","293.07","0.1","293.07","0.1","","","","","","","","5","P 31","P 31","144","","","","- C23 H23 Cl2 N O6 -","- C23 H23 Cl2 N O6 -","- C69 H69 Cl6 N3 O18 -","3","1","","Xu, Huacheng; Nazli, Adila; Zou, Cheng; Wang, Zhi-Peng; He, Yun","Bench-stable imine surrogates for the one-pot and catalytic asymmetric synthesis of α-amino esters/ketones.","Chemical communications (Cambridge, England)","2020","56","91","14243","14246","10.1039/d0cc06055k","","x-ray","1.54184","CuKα","","0.055","0.0542","","","0.1472","0.1506","","","","","","1.038","","","","has coordinates","260685","2021-01-07","04:52:39",""
"7127831","20.5118","0.0014","20.5118","0.0014","13.0966","0.001","90","","90","","120","","4772","0.6","100","","100","","","","","","","","","6","P 31","P 31","144","","","","- C68.02 H58.06 Cl3.98 N4 O0.67 Pd2 -","- C68.01 H58.03 Cl3.99 N4 O0.67 Pd2 -","- C204.03 H174.09 Cl11.97 N12 O2.01 Pd6 -","3","1","","Lin, Jinqiang; Xie, Mo; Zhang, Xiaobao; Gao, Qin; Chang, Xiaoyong; Zou, Chao; Lu, Wei","Helically chiral Pd(ii) complexes containing intramolecular PdPd metallophilicity as circularly polarized molecular phosphors.","Chemical communications (Cambridge, England)","2021","57","13","1627","1630","10.1039/d0cc08188d","","x-ray","0.71073","MoKα","","0.0697","0.0591","","","0.148","0.1554","","","","","","1.047","","","","has coordinates,has disorder","262488","2021-03-05","01:20:01",""
"7129780","15.098","0.0007","15.098","0.0007","55.4613","0.0014","90","","90","","120","","10948.6","0.8","100","2","100","2","","","","","","","","8","P 31","P 31","144","","","","- C60 H202 Br4 Co2 Cu12 N12 O77 S12 -","- C60 H144 Br4 Co2 Cu12 N12 O48 S12 -","- C180 H432 Br12 Co6 Cu36 N36 O144 S36 -","3","1","","San Esteban, Anna Carissa M.; Kuwamura, Naoto; Yoshinari, Nobuto; Konno, Takumi","Serendipitous formation of oxygen-bridged CuII6M (M = MnII, CoII) double cubanes showing electrocatalytic water oxidation","Chemical Communications","2022","","","","","10.1039/D1CC07199H","","","0.4148","synchrotron","","0.0498","0.0399","","","0.0843","0.0892","","","","","","0.892","","","","has coordinates","273509","2022-03-07","22:54:25",""
"7150124","18.685","0.0002","18.685","0.0002","12.2539","0.0001","90","","90","","120","","3705.03","0.06","200","","","","","","","","","","Local laboratory","3","P 31","P 31","144","","","","- C16 H26 O6 -","- C16 H26 O6 -","- C144 H234 O54 -","9","3","","Austin, Kerrie A. B.; Banwell, Martin G.; Loong, David T. J.; Rae, A. David; Willis, Anthony C.","A chemoenzymatic total synthesis of the undecenolide (-)-cladospolide B via a mid-stage ring-closing metathesis and a late-stage photo-rearrangement of the E-isomer.","Organic & biomolecular chemistry","2005","3","6","1081","1088","10.1039/b417685e","","","0.71073","MoKα","","0.043","0.038","","0.05","0.048","0.048","","","1.281","1.292","1.292","1.292","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7150179","10.0175","0.0008","10.0175","0.0008","21.2378","0.0013","90","","90","","120","","1845.7","0.2","225","2","225","2","","","","","","","synthesis as described","5","P 31","P 31","144","","","","- C31 H25 Cl N2 O -","- C31 H25 Cl N2 O -","- C93 H75 Cl3 N6 O3 -","3","1","","Zhuang, Wei; Hazell, Rita G.; Jørgensen, Karl Anker","Enantioselective Friedel-Crafts type addition of indoles to nitro-olefins using a chiral hydrogen-bonding catalyst‒synthesis of optically active tetrahydro-beta-carbolines.","Organic & biomolecular chemistry","2005","3","14","2566","2571","10.1039/b505220c","","x-ray","0.71073","MoKα","","0.0761","0.0387","","","0.0805","0.0905","","","","","","0.962","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7150697","18.564","0.001","18.564","0.001","10.127","0.001","90","","90","","120","","3022.4","0.4","293","2","293","2","","","","","","","","5","P 31","P 31","144","","","","- C42 H44 I N O6 -","- C42 H44 I N O6 -","- C126 H132 I3 N3 O18 -","3","1","","Pescatori, Luca; Arduini, Arturo; Pochini, Andrea; Secchi, Andrea; Massera, Chiara; Ugozzoli, Franco","Monotopic and heteroditopic calix[4]arene receptors as hosts for pyridinium and viologen ion pairs: a solution and solid-state study","Organic & Biomolecular Chemistry","2009","7","18","3698","3708","10.1039/b906409e","","","1.54178","CuKα","","0.0924","0.0584","","","0.1535","0.1719","","","","","","0.925","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7153750","9.4099","0.0009","9.4099","0.0009","31.116","0.003","90","","90","","120","","2386.1","0.4","123","2","123","2","","","","","","","","6","P 31","P 31","144","","","","- C12 H24 Cl N O4 S -","- C12 H24 Cl N O4 S -","- C72 H144 Cl6 N6 O24 S6 -","6","2","","Callebaut, Gert; Colpaert, Filip; Nonn, Melinda; Kiss, Loránd; Sillanpää, Reijo; Törnroos, Karl W; Fülöp, Ferenc; De Kimpe, Norbert; Mangelinckx, Sven","Asymmetric synthesis of chloroisothreonine derivatives via syn-stereoselective Mannich-type additions across N-sulfinyl-α-chloroimines.","Organic & biomolecular chemistry","2014","12","21","3393","3405","10.1039/c4ob00243a","","","0.71073","MoKα","","0.0392","0.039","","","0.0981","0.0981","","","","","","1.244","","","","has coordinates","180323","2020-10-21","18:00:00",""
"7153858","10.104","0.002","10.104","0.002","17.905","0.004","90","","90","","120","","1583","0.6","293","2","293","2","","","","","","","","5","P 31","P 31","144","","methyl 2-(tert-butylamino)-5-(4-nitrophenyl)-4- (thiophene-2-carbonyl)furan-3-carboxylate","","- C21 H20 N2 O6 S -","- C21 H20 N2 O6 S -","- C63 H60 N6 O18 S3 -","3","1","","Huynh, Thi Ngoc Tram; Retailleau, Pascal; Denhez, Clément; Nguyen, Kim Phi Phung; Guillaume, Dom","Regioselective synthesis of 3,4,5-trisubstituted 2-aminofurans.","Organic & biomolecular chemistry","2014","12","28","5098","5101","10.1039/c4ob01037j","","","0.7107","MoKα","","0.0522","0.0438","","","0.107","0.1136","","","","","","1.005","","","","has coordinates","180324","2020-10-21","18:00:00",""
"7155973","9.6709","0.0005","9.6709","0.0005","12.3901","0.0006","90","","90","","120","","1003.55","0.09","101","2","101","2","","","","","","","","6","P 31","P 31","144","","","","- C10 H18 F3 N O S -","- C10 H18 F3 N O S -","- C30 H54 F9 N3 O3 S3 -","3","1","","Grellepois, Fabienne; Ben Jamaa, Abdelkhalek; Saraiva Rosa, Nathalie","α-Trifluoromethylated tertiary homoallylic amines: diastereoselective synthesis and conversion into β-aminoesters, γ- and δ-aminoalcohols, azetidines and pyrrolidines","Organic & Biomolecular Chemistry","2017","","","","","10.1039/C7OB02506H","","","1.54178","CuKα","","0.0302","0.0283","","","0.0686","0.0699","","","","","","1.065","","","","has coordinates","203101","2020-10-21","18:00:00",""
"7156803","7.6372","0.0006","7.6372","0.0006","23.721","0.002","90","","90","","120","","1198.21","0.17","293","2","293","2","","","","","","","","4","P 31","P 31","144","","","","- C19 H16 N2 O3 -","- C19 H16 N2 O3 -","- C57 H48 N6 O9 -","3","1","","Wang, Xiaolong; Feng, Cancan; Yang, Fan; Wu, Yangjie","Pd(ii)-Catalyzed C8-H alkoxycarbonylmethylation of 1-naphthylamides with α-chloroalkyl esters.","Organic & biomolecular chemistry","2019","17","19","4865","4868","10.1039/c9ob00648f","","","1.54184","CuKα","","0.0477","0.0411","","","0.104","0.1119","","","","","","1.058","","","","has coordinates","225160","2020-10-21","18:00:00",""
"7157744","12.9632","0.0001","12.9632","0.0001","16.2424","0.0002","90","","90","","120","","2363.77","0.04","294","","294","","","","","","","","","4","P 31","P 31","144","","","","- C36 H26 N2 O2 -","- C36 H26 N2 O2 -","- C108 H78 N6 O6 -","3","1","","Yao, Chao; Wu, Piao; Huang, Yue; Chen, Yaoqi; Li, Lin; Li, Yue-Ming","Binaphthyl-based chiral ligands: design, synthesis and evaluation of their performance in enantioselective addition of diethylzinc to aromatic aldehydes.","Organic & biomolecular chemistry","2020","18","47","9712","9725","10.1039/d0ob02127j","","x-ray","1.54184","CuKα","","0.0347","0.0329","","","0.0963","0.0987","","","","","","1.1","","","","has coordinates,has disorder","260816","2021-01-07","07:07:10",""
"7158603","9.7014","0.0014","9.7014","0.0014","16.297","0.003","90","","90","","120","","1328.3","0.4","173","2","173","2","","","","","","","","5","P 31","P 31","144","","","","- C16 H26 N2 O3 S -","- C16 H26 N2 O3 S -","- C48 H78 N6 O9 S3 -","3","1","","Chernykh, Anton V.; Chernykh, Alla V.; Radchenko, Dmytro S.; Chheda, Pratik Rajesh; Rusanov, Eduard B.; Grygorenko, Oleksandr O.; Spies, M. Ashley; Volochnyuk, Dmitriy M.; Komarov, Igor V.","A stereochemical journey around spirocyclic glutamic acid analogs","Organic & Biomolecular Chemistry","2022","","","","","10.1039/D2OB00146B","","","0.71073","MoKα","","0.0599","0.0394","","","0.0656","0.0708","","","","","","0.728","","","","has coordinates","274092","2022-03-30","00:22:35",""
"7158606","10.673","0.003","10.673","0.003","13.675","0.008","90","","90","","120","","1349.1","1","173","2","173","2","","","","","","","","5","P 31","P 31","144","","","","- C16 H26 N2 O3 S -","- C16 H26 N2 O3 S -","- C48 H78 N6 O9 S3 -","3","1","","Chernykh, Anton V.; Chernykh, Alla V.; Radchenko, Dmytro S.; Chheda, Pratik Rajesh; Rusanov, Eduard B.; Grygorenko, Oleksandr O.; Spies, M. Ashley; Volochnyuk, Dmitriy M.; Komarov, Igor V.","A stereochemical journey around spirocyclic glutamic acid analogs","Organic & Biomolecular Chemistry","2022","","","","","10.1039/D2OB00146B","","","0.71073","MoKα","","0.1236","0.0679","","","0.1142","0.1409","","","","","","0.944","","","","has coordinates","274092","2022-03-30","00:22:35",""
"7158929","9.9484","0.0003","9.9484","0.0003","11.8653","0.0004","90","","90","","120","","1016.99","0.06","100.15","","100.15","","","","","","","","","5","P 31","P 31","144","","","","- C16 H18 F N O2 -","- C16 H18 F N O2 -","- C48 H54 F3 N3 O6 -","3","1","","Bannykh, Anton; Levashova, Ekaterina; Bakulina, Olga; Krasavin, Mikhail","New Reagent Space and New Scope for the Castagnoli-Cushman Reaction of Oximes and 3-Arylglutaconic anhydrides","Organic & Biomolecular Chemistry","2022","","","","","10.1039/D2OB01675C","","","1.54184","CuKα","","0.0344","0.0324","","","0.0817","0.0827","","","","","","1.084","","","","has coordinates","278601","2022-10-15","00:43:30",""
"7203852","18.275","0.002","18.275","0.002","7.383","0.001","90","","90","","120","","2135.4","0.4","293","","293","","","","","","","","","4","P 31","P 31","144","","","","- C29 H49 N O6 -","- C29 H46 N O6 -","- C87 H138 N3 O18 -","3","1","","Sofia Candeloro De Sanctis; Angelo A. D'Archivio; Luciano Galantini; Enrico Gavuzzo; Edoardo Giglio","On the role of hydronium ions in the protonated micellar aggregates of bile salts","J. Chem. Soc., Perkin Trans. 2","2000","","2","403","407","10.1039/a902558h","","","1.54178","CuKα","","","0.044","","","0.056","","","","","","","","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7204267","12.5356","0.0015","12.5356","0.0015","13.273","0.002","90","","90","","120","","1806.3","0.4","293","2","293","2","","","","","","","","4","P 31","P 31","144","","","","- C26 H24 Cr O8 -","- C26 H24 Cr O8 -","- C78 H72 Cr3 O24 -","3","1","","Yen-Ling Tan; Andrew J. P. White; David A. Widdowson; René Wilhelm; David J. Williams","Dilithiation of arenetricarbonylchromium(0) complexes with enantioselective quench: application to chiral biaryl synthesis","J. Chem. Soc., Perkin Trans. 1","2001","","24","3269","3280","10.1039/b108807f","","","1.54178","CuKα","","0.198","0.0879","","0.1789","0.1245","","","","1.051","1.271","1.271","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7211784","9.3959","0.0009","9.3959","0.0009","12.2406","0.0012","90","","90","","120","","935.86","0.16","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C8 H2 I3 N O4 Pb -","- C8 H2 I3 N O4 Pb -","- C24 H6 I9 N3 O12 Pb3 -","3","1","","Zhang, Kou-Lin; Chang, Yan; Hou, Chuan-Tao; Diao, Guo-Wang; Wu, Rentao; Ng, Seik Weng","Effect of N-donor auxiliary ligands on the engineering of crystalline architectures of a series of lead(ii) complexes with 5-amino-2,4,6-triiodoisophthalic acid","CrystEngComm","2010","12","4","1194","","10.1039/b914623g","","","0.71073","MoKα","","0.034","0.0291","","","0.0527","0.0541","","","","","","1.026","","","","has coordinates","180448","2020-10-21","18:00:00",""
"7219316","7.0051","0.0003","7.0051","0.0003","5.4758","0.0002","90","","90","","120","","232.706","0.016","200","2","200","2","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Tarasevych, Arkadii V.; Sorochinsky, Alexander E.; Kukhar, Valery P.; Toupet, Loïc; Crassous, Jeanne; Guillemin, Jean-Claude","Attrition-induced spontaneous chiral amplification of the γ polymorphic modification of glycine","CrystEngComm","2015","17","7","1513","","10.1039/C4CE02434F","","x-ray","1.54184","CuKα","","0.0269","0.0269","","","0.0724","0.0724","","","","","","0.668","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219317","7.0045","0.0003","7.0045","0.0003","5.4789","0.0003","90","","90","","120","","232.797","0.019","200","2","200","2","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Tarasevych, Arkadii V.; Sorochinsky, Alexander E.; Kukhar, Valery P.; Toupet, Loïc; Crassous, Jeanne; Guillemin, Jean-Claude","Attrition-induced spontaneous chiral amplification of the γ polymorphic modification of glycine","CrystEngComm","2015","17","7","1513","","10.1039/C4CE02434F","","x-ray","1.54184","CuKα","","0.0184","0.0181","","","0.0522","0.0526","","","","","","1.229","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219318","7.0047","0.0002","7.0047","0.0002","5.4772","0.0003","90","","90","","120","","232.739","0.016","200","2","200","2","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Tarasevych, Arkadii V.; Sorochinsky, Alexander E.; Kukhar, Valery P.; Toupet, Loïc; Crassous, Jeanne; Guillemin, Jean-Claude","Attrition-induced spontaneous chiral amplification of the γ polymorphic modification of glycine","CrystEngComm","2015","17","7","1513","","10.1039/C4CE02434F","","x-ray","1.54184","CuKα","","0.077","0.077","","","0.2202","0.2202","","","","","","1.229","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219319","7.0055","0.0003","7.0055","0.0003","5.4774","0.0002","90","","90","","120","","232.8","0.016","200","2","200","2","","","","","","","","4","P 31","P 31","144","","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C6 H15 N3 O6 -","3","1","","Tarasevych, Arkadii V.; Sorochinsky, Alexander E.; Kukhar, Valery P.; Toupet, Loïc; Crassous, Jeanne; Guillemin, Jean-Claude","Attrition-induced spontaneous chiral amplification of the γ polymorphic modification of glycine","CrystEngComm","2015","17","7","1513","","10.1039/C4CE02434F","","x-ray","1.54184","CuKα","","0.0212","0.021","","","0.0547","0.055","","","","","","1.146","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219470","10.42385","0.00017","10.42385","0.00017","21.7533","0.0002","90","","90","","120","","2046.97","0.05","295","","295","","","","","","","","","3","P 31","P 31","144","TPymT","2,4,6-tris(2-pyrimidyl)-1,3,5-triazine","","- C15 H9 N9 -","- C15 H9 N9 -","- C90 H54 N54 -","6","2","","Safin, Damir A.; Tumanov, Nikolay A.; Leitch, Alicea A.; Brusso, Jaclyn L.; Filinchuk, Yaroslav; Murugesu, Muralee","Elucidating the elusive crystal structure of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine","CrystEngComm","2015","17","10","2190","","10.1039/C5CE00097A","powder diffraction","","1.5418","CuKα","","","","","","","","","13.4694","4.3639","","","","","","","has coordinates","180525","2020-10-21","18:00:00",""
"7220529","14.57764","0.0001","14.57764","0.0001","7.54977","0.00006","90","","90","","120","","1389.44","0.017","293","2","293","2","","","","","","","","3","P 31","P 31","144","","","","- C20 H28 O4 -","- C20 H28 O4 -","- C60 H84 O12 -","3","1","","yin, sheng; Zhu, Jian-Yong; Lou, Lan-Lan; Guo, Yan-Qiong; Li, Wei; Guo, Yan-Hong; Bao, Jing-Mei; Tang, Gui-Hua; Bu, Xianzhang","Natural Thioredoxin Reductase Inhibitors from Jatropha integerrima","RSC Adv.","2015","","","","","10.1039/C5RA07274C","","x-ray","1.54184","CuKα","","0.0267","0.0262","","","0.0689","0.0696","","","","","","1.036","","","","has coordinates","137095","2020-10-21","18:00:00",""
"7221250","6.215","","6.215","","15.534","","90","","90","","120","","519.632","","","","","","","","","","","","","4","P 31","P 31","144","","Cu2 Ba (Ge S4)","","- Ba Cu2 Ge S4 -","- Ba Cu2 Ge S4 -","- Ba3 Cu6 Ge3 S12 -","3","1","","Teske, C.L.","Ueber die Darstellung und roentgenographische Untersuchung von Cu2 Sr Ge S4 und Cu2 Ba Ge S4","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986)","1979","34","","386","389","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7221833","13.7688","0.0017","13.7688","0.0017","6.1919","0.0008","90","","90","","120","","1016.6","0.2","100","2","100","2","","","","","","","","3","P 31","P 31","144","","","","- C15 H24 O2 -","- C15 H24 O2 -","- C45 H72 O6 -","3","1","","Gao, J.-M.; Zhang, Qiang; Tang, Hao-Yu","Endophyte inspired chemical diversity from beta-caryophyllene","RSC Adv.","2015","","","","","10.1039/C5RA14243A","","","0.71073","MoKα","","0.0313","0.03","","","0.0783","0.0792","","","","","","1.05","","","","has coordinates","153541","2020-10-21","18:00:00",""
"7224262","20.6263","0.0007","20.6263","0.0007","8.4471","0.0003","90","","90","","120","","3112.3","0.19","293","2","293","2","","","","","","","","3","P 31","P 31","144","xanthene","12,12-dimethyl-12H-benzo[a]xanthene","","- C19 H16 O -","- C19 H16 O -","- C171 H144 O9 -","9","3","","Gedu, Satyanarayana; Lodi, Mahendar","Copper Catalyzed Coupling of Protecting Group Free and Sterically Hindered 2-Bromobenzyl Tertiary Alcohols with Phenols and Anilines: Facile Synthesis of Xanthenes and Dihydroacridines","RSC Adv.","2016","","","","","10.1039/C6RA03447K","","","1.5418","CuKα","","0.0531","0.0468","","","0.1114","0.1202","","","","","","1.057","","","","has coordinates","176464","2020-10-21","18:00:00",""
"7225493","11.7895","0.0005","11.7895","0.0005","17.6053","0.0008","90","","90","","120","","2119.17","0.16","298","2","298","2","","","","","","","","4","P 31","P 31","144","","","","- C9 H8 N4 O2 -","- C9 H8 N4 O2 -","- C81 H72 N36 O18 -","9","3","","Safin, Damir A.; Robeyns, Koen; Garcia, Yann","1,2,4-Triazole-based molecular switches: crystal structures, Hirshfeld surface analysis and optical properties","CrystEngComm","2016","18","38","7284","","10.1039/C6CE00749J","","","0.71073","MoKα","","0.0669","0.0455","","","0.101","0.1121","","","","","","1.005","","","","has coordinates","187036","2020-10-21","18:00:00",""
"7226024","12.508","0.006","12.508","0.006","20.747","0.01","90","","90","","120","","2811","2","293","2","293","2","","","","","","","","6","P 31","P 31","144","","","","- C36 H40 Cl6 N2 P Pd -","- C36 H40 Cl6 N2 P Pd -","- C108 H120 Cl18 N6 P3 Pd3 -","3","1","","Xu, Jian-Xing; Ye, Fei; Bai, Xing-Feng; Cui, Yuming; xu, zheng; Zheng, Zhan-Jiang; Xu, Li-Wen","A Mechanistic Study on Multifunctional Fei-Phos Ligand-controlled Asymmetric Palladium -Catalyzed Allylic Substitutions","RSC Adv.","2016","","","","","10.1039/C6RA15665G","","","0.71073","MoKα","","0.084","0.0555","","","0.1307","0.1454","","","","","","0.989","","","","has coordinates","184646","2020-10-21","18:00:00",""
"7231033","16.9172","0.0002","16.9172","0.0002","17.9975","0.0003","90","","90","","120","","4460.67","0.11","150","0.1","150","0.1","","","","","","","","5","P 31","P 31","144","","","","- C65 H64 Fe N12 O7 -","- C65 H59 Fe N12 O6 -","- C195 H177 Fe3 N36 O18 -","3","1","","Abhervé, Alexandre; Benmansour, Samia; Gómez-García, Carlos José; Avarvari, Narcis","Iron(ii) and cobalt(ii) complexes based on anionic phenanthroline-imidazolate ligands: reversible single-crystal-to-single-crystal transformations","CrystEngComm","2018","20","29","4141","","10.1039/C8CE00561C","","","1.54184","CuKα","","0.043","0.0381","","","0.0979","0.1048","","","","","","1.069","","","","has coordinates","228877","2020-10-21","18:00:00",""
"7231035","17.008","0.0015","17.008","0.0015","18.496","0.0018","90","","90","","120","","4633.6","0.7","150","0.1","150","0.1","","","","","","","","5","P 31","P 31","144","","","","- C69 H70 Fe N12 O7 -","- C61 H43 Fe N12 O5 -","- C183 H129 Fe3 N36 O15 -","3","1","","Abhervé, Alexandre; Benmansour, Samia; Gómez-García, Carlos José; Avarvari, Narcis","Iron(ii) and cobalt(ii) complexes based on anionic phenanthroline-imidazolate ligands: reversible single-crystal-to-single-crystal transformations","CrystEngComm","2018","20","29","4141","","10.1039/C8CE00561C","","","1.54184","CuKα","","0.1264","0.0828","","","0.1954","0.2231","","","","","","0.938","","","","has coordinates","228877","2020-10-21","18:00:00",""
"7231093","10.8141","0.0012","10.8141","0.0012","10.244","0.002","90","","90","","120","","1037.5","0.3","100","2","100","2","","","","","","","","5","P 31","P 31","144","","poly-[(mu5-2-amino-1,4-benzenedicarboxylate -kO:k2O,O':kO':k2O'',O''':kO'')(dimethylformamide)barium(II)]","","- C11 H12 Ba N2 O5 -","- C11 H5 Ba N2 O5 -","- C33 H15 Ba3 N6 O15 -","3","1","","Briones, David; Leo, Pedro; Cepeda, Javier; Orcajo, Gisela; Calleja, Guillermo; Sanz, Raúl; Rodríguez-Diéguez, Antonio; Martínez, Fernando","Alkaline-earth metal based MOFs with second scale long-lasting phosphor behavior","CrystEngComm","2018","20","33","4793","","10.1039/C8CE00479J","","","0.71073","MoKα","","0.0386","0.0359","","","0.074","0.0759","","","","","","1.041","","","","has coordinates,has disorder","228950","2020-10-21","18:00:00",""
"7238285","11.2192","0.0006","11.2192","","32.2233","0.0018","90","","90","","120","","3512.6","0.3","100","2","100","2","","","","","","","synthesis as described","4","P 31","P 31","144","","","","- C57 H40 O4 S6 -","- C57 H40 O4 S6 -","- C171 H120 O12 S18 -","3","1","","Saad, Ali; Jeannin, Olivier; Fourmigué, Marc","Helical organization of chiral binaphthyl tetrathiafulvalene primary amides through hydrogen bonding interactions","CrystEngComm","2010","12","11","3866","","10.1039/c004320f","","x-ray","0.71073","MoKα","","0.0356","0.0349","","","0.0779","0.082","","","","","","1.161","","","","has coordinates","244106","2020-10-21","18:00:00",""
"7245343","10.0227","0.0003","10.0227","0.0003","9.8795","0.0004","90","","90","","120","","859.48","0.05","17.5","0.9","17.5","0.9","","","","","","","","5","P 31","P 31","144","NCLBA","N-chloro-N'-(p-fluorophenyl)-benzamidine","","- C13 H10 Cl F N2 -","- C13 H10 Cl F N2 -","- C39 H30 Cl3 F3 N6 -","3","1","","Destro, Riccardo; Barzaghi, Mario; Soave, Raffaella; Roversi, Pietro; Lo Presti, Leonardo","Accurate experimental characterization of the labile N–Cl bond in N-chloro-N'-(p-fluorophenyl)-benzamidine crystal at 17.5 K","CrystEngComm","2022","","","","","10.1039/D2CE00957A","","","0.71073","MoKα","","0.0159","0.0159","","","0.014","0.014","","","","","","0.9652","","","","has coordinates","277291","2022-08-17","22:39:07",""
"7245523","11.8686","0.00007","11.8686","0.00007","23.1699","0.0003","90","","90","","120","","2826.53","0.04","200","2","200","2","","","","","","","","5","P 31","P 31","144","","","","- C20 H16 Cl3 N O -","- C20 H16 Cl3 N O -","- C120 H96 Cl18 N6 O6 -","6","2","","Baumann, Andreas; Isak, Daniel; Lohbeck, Jasmin; Jagtap, Pravin Kumar Ankush; Hennig, Janosch; Miller, Aubry K.","Scalable synthesis and structural characterization of reversible KLK6 inhibitors","RSC Advances","2022","12","41","26989","26993","10.1039/D2RA04670A","","","0.71073","MoKα","","0.0573","0.0382","","","0.0745","0.0842","","","","","","0.986","","","","has coordinates","278063","2022-09-22","01:10:58",""
"7246355","7.0227","0.0005","7.0227","0.0005","12.945","0.0013","90","","90","","120","","552.89","0.08","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- H6 La3 Na3 O27 S6 -","- La3 Na3 O27 S6 -","- La3 Na3 O27 S6 -","1","0.333333","","Azeroual, H.; Bantignies, J.-L.; Maurin, D.; Granier, D.; Haines, J.; Cambon, O.; Hermet, P.","Highlights on the reversible nonpolar-to-polar <i>P</i>3<sub>1</sub>21-<i>P</i>3<sub>1</sub> phase transition at low temperature in NaLa(SO<sub>4</sub>)<sub>2</sub>·H<sub>2</sub>O: mechanism and piezoelectric properties.","Physical chemistry chemical physics : PCCP","2023","25","11","8168","8179","10.1039/d3cp00587a","","","0.71073","MoKα","","0.015","0.015","","","0.035","0.035","","","","","","1.039","","","","has coordinates","283509","2023-05-05","03:36:01",""
"7247869","16.6588","0.0011","16.6588","0.0011","5.174","0.0005","90","","90","","120","","1243.5","0.17","110","","110","","","","","","","","","5","P 31","P 31","144","","","","- C15 H20 I N O4 -","- C15 H20 I N O4 -","- C45 H60 I3 N3 O12 -","3","1","","De Beer, Francois J.; Jacobs, Frederick J. F.; Ntsila, Akho; Kama, Dumisani V.; Azov, Vladimir A.","Analysis of short contacts in crystals of halogenated amino acids: atom–atom interactions vs. energy frameworks","CrystEngComm","2024","26","5","604","619","10.1039/D3CE01029E","","","0.71073","MoKα","","0.0295","0.0273","","","0.0641","0.0656","","","","","","1.036","","","","has coordinates","289440","2024-02-04","11:37:19",""
"7700257","13.5493","0.0003","13.5493","0.0003","17.8348","0.0005","90","","90","","120","","2835.52","0.12","130","2","130","2","","","","","","","","4","P 31","P 31","144","","","","- C4 H22 B20 S2 -","- C4 H22 B20 S2 -","- C24 H132 B120 S12 -","6","2","","Kellert, Martin; Worm, Dennis J.; Hoppenz, Paul; Sárosi, Menyhárt B; Lönnecke, Peter; Riedl, Bernd; Koebberling, Johannes; Beck-Sickinger, Annette G; Hey-Hawkins, Evamarie","Modular triazine-based carborane-containing carboxylic acids - synthesis and characterisation of potential boron neutron capture therapy agents made of readily accessible building blocks.","Dalton transactions (Cambridge, England : 2003)","2019","48","29","10834","10844","10.1039/c9dt02130b","","","0.71073","MoKα","","0.1216","0.0644","","","0.1098","0.1294","","","","","","1.003","","","","has coordinates","223746","2020-10-21","18:00:00",""
"7702954","13.6044","0.0004","13.6044","0.0004","28.6443","0.0008","90","","90","","120","","4591.2","0.2","150","0.1","150","0.1","","","","","","","","7","P 31","P 31","144","","","","- C56 H34 Dy2 F12 N8 O10 S4 -","- C56 H34 Dy2 F12 N8 O10 S4 -","- C168 H102 Dy6 F36 N24 O30 S12 -","3","1","","Cen, Peipei; Liu, Xiangyu; Zhang, Yi-Quan; Ferrando-Soria, Jesús; Xie, Gang; Chen, Sanping; Pardo, Emilio","Modulating magnetic dynamics through tailoring the terminal ligands in Dy<sub>2</sub> single-molecule magnets.","Dalton transactions (Cambridge, England : 2003)","2020","49","3","808","816","10.1039/c9dt03993g","","x-ray","1.54184","CuKα","","0.0453","0.0417","","","0.1022","0.1058","","","","","","1.031","","","","has coordinates,has disorder","247741","2020-10-21","18:00:00",""
"7711102","17.598","0.003","17.598","0.003","39.046","0.008","90","","90","","120","","10472","3","100","","100","","","","","","","","","6","P 31","P 31","144","","","","- C157 H133 D66 N2 O8 Ti2 -","- C157 H133 D66 N2 O8 Ti2 -","- C471 H399 D198 N6 O24 Ti6 -","3","1","","Okuda, Jun; Okumura, Akira; Ghana, Priyabrata; Fink, Fabian; Schmidt, Regina; Hoffmann, Alexander; Spaniol, Thomas Paul; Herres-Pawlis, Sonja","Formate Complexes of Tri- and Tetravalent Titanium Supported by a Tris(phenolato)amine Ligand","Dalton Transactions","2022","","","","","10.1039/D2DT01739C","","x-ray","1.54178","CuKα","","0.0485","0.0419","","","0.1054","0.108","","","","","","0.99","","","","has coordinates,has disorder","277515","2022-08-31","23:00:16",""
"8103964","11.034","","11.034","","9.474","","90","","90","","120","","998.918","","","","","","","","","","","","","4","P 31","P 31","144","","Rb2 (Sc (N O3)5)","","- N5 O15 Rb2 Sc -","- N5 O15 Rb2 Sc -","- N15 O45 Rb6 Sc3 -","3","1","","Meyer, G.; Stockhause, S.","Crystal structure of rubidium pentanitrato-scandate(III). Rb2Sc(NO3)5","Zeitschrift fuer Kristallographie (149,1979-)","1994","209","","180","180","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9004260","6.841","","6.841","","6.702","","90","","90","","120","","271.628","","","","","","","","","","","","","10","P 31","P 31","144","","","Stillwellite-(Ce)","- B Ca0.01 Ce0.49 La0.35 Nd0.07 O6 Pr0.03 Si Sm0.01 Th0.05 -","- B Ca0.01 Ce0.49 La0.35 Nd0.07 O6 Pr0.03 Si Sm0.01 Th0.05 -","- B3 Ca0.03 Ce1.47 La1.05 Nd0.21 O18 Pr0.09 Si3 Sm0.03 Th0.15 -","3","1","","Burns, P. C.; Hawthorne, F. C.; MacDonald, D. J.; Ventura, G. D.; Parodi, G.","The crystal structure of stillwellite","The Canadian Mineralogist","1993","31","","147","152","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:41",""
"9010479","10.5547","","10.5547","","7.5644","","90","","90","","120","","729.788","","","","","","","","","","","","Lakes Butler and Fellmongery, Robe, South Australia","4","P 31","P 31","144","","","Monohydrocalcite","- C H2 Ca O4 -","- C H2 Ca O4 -","- C9 H18 Ca9 O36 -","9","3","","Swainson, I. P.","The structure of monohydrocalcite and the phase composition of the beachrock deposits of Lake Butler and Lake Fellmongery, South Australia","American Mineralogist","2008","93","","1014","1018","10.2138/am.2008.2825","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:48",""
"9010732","11.525","","11.525","","33.347","","90","","90","","120","","3835.92","","","","","","","","","","","","Le Coreux, Salmchateau, Belgium","6","P 31","P 31","144","","","Stavelotite-(La)","- Cu Fe7 La3 Mn22 O72 Si12 -","- Cu Fe7 La3 Mn22 O72 Si12 -","- Cu3 Fe21 La9 Mn66 O216 Si36 -","3","1","","Bernhardt, H. J.; Armbruster, T.; Fransolet, A. M.; Schreyer, W.","Stavelotite-(La), a new lanthanum-manganese-sorosilicate mineral from the Stavelot Massif, Belgium Locality: Le Coreux, Salmchateau, Belgium","European Journal of Mineralogy","2005","17","","703","714","10.1127/0935-1221/2005/0017-0703","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:45",""
"9012073","10.5536","","10.5536","","7.5446","","90","","90","","120","","727.726","","","","","","","","","","","","","4","P 31","P 31","144","","","Monohydrocalcite","- C H2 Ca O4 -","- C H2 Ca O4 -","- C9 H18 Ca9 O36 -","9","3","","Effenberger, E.","Kristallstruktur und infrarot-absorptionsspektrum von synthetischem monohydrocalcit, CaCO3*H2O Superstructure","Monatshefte fur Chemie","1981","112","","899","909","10.1007/BF00905061","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""
"9014224","6.85","","6.85","","6.7","","90","","90","","120","","272.262","","","","","","","","","","","","Soviet","4","P 31","P 31","144","","","Stillwellite-(Ce)","- B Ce O5 Si -","- B3 Ce3 O15 Si3 -","- B3 Ce3 O15 Si3 -","","","","Voronkov, A. A.; Pyatenko, Y. A.","X-ray diffraction study of the atomic structure of stillwellite CeBO[SiO4]","Soviet Physics Crystallography","1967","12","","214","220","","","","","","","","","","","","","","","","","","","","","","has coordinates","201816","2020-10-21","18:00:00",""
"9014439","7.2666","","7.2666","","7.1063","","90","","90","","120","","324.965","","","","","","","","","","","","Synthetic","4","P 31","P 31","144","","","","- As B Ba O5 -","- As3 B3 Ba3 O15 -","- As3 B3 Ba3 O15 -","","","","Park, C. H.; Bluhm, K.","Zur Synthese und Kristallstruktur von Bariumboroarsenat Ba(BAsO5) mit einem Beitrag uber Bariumorthoarsenat Ba3(AsO4)2","Zeitschrift fur Naturforschung B","1996","51","","722","726","","","","","","","","","","","","","","","","","","","","","","has coordinates","201816","2020-10-21","18:00:00",""
"9014913","6.874","","6.874","","6.717","","90","","90","","120","","274.869","","","","","","","","","","","","Synthetic","4","P 31","P 31","144","","","Stillwellite-(La)","- B La O5 Si -","- B3 La3 O15 Si3 -","- B3 La3 O15 Si3 -","","","","Chi, L.; Chen, H.; Zhuang, H.; Huang, J.","Crystal structure of LaBSiO5","Journal of Alloys and Compounds","1997","252","","L12","L15","10.1016/S0925-8388(96)02625-4","","","","","","","","","","","","","","","","","","","","","has coordinates","201816","2020-10-21","18:00:00",""
"9016367","6.844","","6.844","","6.7","","90","","90","","120","","271.785","","","","","","","","","","","","Bassano Romano, Viterbo, Italy","4","P 31","P 31","144","","","Stillwellite-(Ce)","- B Ce O5 Si -","- B3 Ce3 O15 Si3 -","- B3 Ce3 O15 Si3 -","","","","Callegari, A.; Giuseppetti, G.; Mazzi, F.; Tadini, C.","The refinement of the crystal structure of stillwellite: RE[BSiO5]","Neues Jahrbuch fur Mineralogie, Monatshefte","1992","1992","","49","57","","","","","","","","","","","","","","","","","","","","","","has coordinates","201816","2020-10-21","18:00:00",""
"9017400","6.93145","","6.93145","","12.73617","","90","","90","","120","","529.929","","","","","","","","","","","","Synthetic","3","P 31","P 31","144","","","","- Ca2 O9 S2 -","- Ca6 O27 S6 -","- Ca6 O27 S6 -","","","","Christensen, A.; Olesen, M.; Cerenius, Y.; Jensen, T.","Formation and transformation of five different phases in the CaSO4-H2O system: crystal structure of the subhydrate beta-CaSO4*0.5H2O and soluble anhydrite CaSO4","Chemistry of Materials","2008","20","","2124","2132","","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:59",""