# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-17T11:48:46+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'I 1 2 1' 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
"1100518","19.522","0.002","5.321","0.001","21.728","0.001","90","","102.53","0.01","90","","2203.27","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C26 H28 N2 O2 -","- C26 H28 N2 O2 -","- C104 H112 N8 O8 -","4","1","","Aurich, Hans Günter; Soeberdt, Michael; Harms, Klaus","Formation of enantiopure β-amino alcohols with a 3-oxa-2,7-diazabicyclo[3.3.0]octane framework","Tetrahedron","1999","55","5","1249","1270","10.1016/s0040-4020(98)01117-x","","","","","","","","","","","","","","","","","","","","","has coordinates","178054","2020-10-21","18:00:00",""
"1100582","11.444","0.001","6.006","0.001","18.591","0.001","90","","91.674","0.01","90","","1277.26","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C26 H34 N2 O7 -","- C52 H74 N4 O15 -","- C104 H148 N8 O30 -","2","0.5","","Baskaran, Subramanian; Aurich, Hans Günter; Biesemeier, Frank; Harms, Klaus","Cycloadducts from highly functionalized nitrones and oximes as ligands in the enantioselective addition of diethylzinc to benzaldehyde","Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999)","1998","","22","3717","3724","10.1039/a806744i","","","","","","","","","","","","","","","","","","","","","has coordinates","177461","2020-10-21","18:00:00",""
"1101224","7.3373","0.001","11.2668","0.0016","8.2369","0.0018","90","","97.387","0.003","90","","675.3","0.2","293","0.2","293","0.2","","","","","","","","4","I 1 2 1","I 2y","5","","Sodium molybdenum tellurium oxide","","- Mo3 Na2 O16 Te3 -","- Mo3 Na2 O16 Te3 -","- Mo6 Na4 O32 Te6 -","2","0.5","","Chi, Eun Ok; Ok, Kang Min; Porter, Yetta; Halasyamani, P. Shiv","Na~2~Te~3~Mo~3~O~16~: A New Molybdenum Tellurite with Second-Harmonic Generating and Pyroelectric Properties","Chemistry of Materials","2006","18","8","2070","2074","10.1021/cm052614e","","","0.71073","MoKα","","0.0337","0.0331","","","0.0886","0.0891","","","","","","1.081","","","","has coordinates","178244","2020-10-21","18:00:00",""
"1501802","11.5246","0.0011","5.8509","0.0006","42.613","0.004","90","","93.203","0.009","90","","2868.9","0.5","152","2","152","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H46 O4 S -","- C30 H46 O4 S -","- C120 H184 O16 S4 -","4","1","","Gawas, Dnyaneshwar; Garcia, Ronald; Huch, Volker; Müller, Rolf","A highly conjugated dihydroxylated C28 steroid from a myxobacterium.","Journal of natural products","2011","74","5","1281","1283","10.1021/np100682c","","","0.71073","MoKα","","0.1385","0.1174","","","0.2733","0.2785","","","","","","2.395","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512331","17.591","0.004","7.9204","0.0017","18.104","0.003","90","","104.474","0.017","90","","2442.3","0.9","153","2","153","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C26 H37 N2 O3.5 S -","- C26 H37 N2 O3.5 S -","- C104 H148 N8 O14 S4 -","4","1","","Nash, Aaron; Soheili, Arash; Tambar, Uttam K.","Stereoselective Synthesis of Functionalized Cyclic Amino Acid Derivatives via a [2,3]-Stevens Rearrangement and Ring-Closing Metathesis","Organic Letters","2013","15","18","4770","","10.1021/ol402129h","","","0.71075","MoKα","","0.0688","0.0567","","","0.1226","0.1306","","","","","","1.065","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1513819","15.1901","0.0005","5.6134","0.0002","39.9231","0.0017","90","","93.453","0.003","90","","3398","0.2","100","","100","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C32 H50 N2 O3 S -","- C32 H50 N2 O3 S -","- C128 H200 N8 O12 S4 -","4","1","","Davies, Stephen G.; Fletcher, Ai M.; Roberts, Paul M.; Shah, Rushabh S.; Thompson, Amber L.; Thomson, James E.","(-)-(2S,3R,Z)-Nakinadine A: First Asymmetric Synthesis and Absolute Configuration Assignment.","Organic letters","2014","16","5","1354","1357","10.1021/ol500096r","","","0.6889","synchrotron","","0.0767","0.0672","","0.2067","0.1881","0.2067","","","","","","1.0026","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1516605","13.9471","0.0018","8.2238","0.001","19.675","0.002","90","","93.918","0.003","90","","2251.4","0.5","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C25 H36 O5 -","- C25 H36 O5 -","- C100 H144 O20 -","4","1","","Williams, Russell B.; Du, Lin; Norman, Vanessa L.; Goering, Matt G.; O'Neil-Johnson, Mark; Woodbury, Scott; Albrecht, Matthew A.; Powell, Douglas R.; Cichewicz, Robert H.; Eldridge, Gary R.; Starks, Courtney M.","Diterpenes from the Endangered Goldenrod Solidago shortii.","Journal of natural products","2014","77","6","1438","1444","10.1021/np500178s","","","0.71073","MoKα","","0.0616","0.0507","","","0.1184","0.1269","","","","","","1.003","","","","has coordinates","288505","2023-12-22","15:12:00",""
"1519895","6.7095","0.0003","4.7163","0.0003","20.0338","0.0013","90","","92.902","0.004","90","","633.14","0.06","120","2","120","2","","","","","","","","4","I 1 2 1","I 2y","5","","N,N'-bis(3-Nitrophenyl)urea","","- C13 H10 N4 O5 -","- C13 H10 N4 O5 -","- C26 H20 N8 O10 -","2","0.5","","Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.","N,N'-bis(3-Nitrophenyl)urea","Crystal Structure Report Archive","2008","","","687","","","","","0.71073","MoKα","","0.0567","0.0444","","","0.0853","0.0927","","","","","","1.125","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1519942","24.576","0.005","7.754","0.005","24.641","0.005","90","","90.19","0.01","90","","4696","3","","","293","","","","","","","","","5","I 1 2 1","I 2y","5","","","liskeardite","- Al29.2 As18 Fe2.8 H190 O188 -","- Al29.164 As18 Fe2.836 O188.24 -","- Al29.164 As18 Fe2.836 O188.24 -","1","0.25","","Grey, I. E.; Mumme, W. G.; Macrae, C. M.; Caradoc-Davies, T.; Price, J. R.; Rumsey, M. S.; Mills, S. J.","Chiral edge-shared octahedral chains in liskeardite, [(Al,Fe)~32~(AsO~4~)~18~(OH)~42~(H~2~O)~22~]·52H~2~O, an open framework mineral with a pharmacoalumite-related structure","Mineralogical Magazine","2013","77","8","3125","3135","10.1180/minmag.2013.077.8.07","","x-ray","0.71073","MoKα","","0.081","0.0588","","","0.0745","0.0808","","","","1.08","1.08","1.02","","","","has coordinates,has Fobs","137320","2020-10-21","18:00:00",""
"1529066","16.9971","0.0011","9.2681","0.0004","25.8496","0.0017","90","","99.408","0.006","90","","4017.3","0.4","123","2","123","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C36 H52 N8 O9 -","- C36 H52 N8 O9 -","- C144 H208 N32 O36 -","4","1","","Bartoloni, Marco; Jin, Xian; Marcaida, Maria José; Banha, João; Dibonaventura, Ivan; Bongoni, Swathi; Bartho, Kathrin; Gräbner, Olivia; Sefkow, Michael; Darbre, Tamis; Reymond, Jean-Louis","Bridged bicyclic peptides as potential drug scaffolds: synthesis, structure, protein binding and stability","Chem. Sci.","2015","6","10","5473","","10.1039/C5SC01699A","","","0.71073","MoKα","","0.1457","0.0892","","","0.2133","0.2361","","","","","","0.981","","","","has coordinates","170946","2020-10-21","18:00:00",""
"1533746","11.233","","5.4096","","11.233","","90","","95.13","","90","","679.851","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","Bi6.154 Ti0.846 O8 (P O4)2","","- Bi6.154 O16 P2 Ti0.846 -","- Bi6.154 O16 P2 Ti0.846 -","- Bi12.308 O32 P4 Ti1.692 -","2","0.5","","Steinfink, H.; Lynch, V.","The crystal structure of a bismuth - transition metal phosphate Bi6 Ti P2 O16","Journal of Solid State Chemistry","2004","177","","1412","1415","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1539124","3.81","","3.81","","35.76399","","90","","90","","90","","519.154","","","","","","","","","","","","","2","I 1 2 1","I 2y","5","","Ta2 O5","","- O5 Ta2 -","- O5 Ta2 -","- O30 Ta12 -","6","1.5","","Stephenson, N.C.; Roth, R.S.","The crystal structure of the high temperature form of Ta2 O2","Journal of Solid State Chemistry","1971","3","","145","153","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1541917","18.9677","0.0016","19.9186","0.0017","31.739","0.003","90","","95.287","0.004","90","","11940.3","1.8","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","Pyrene tetralactic acid","","","- C92 H89 N O20 Zn2 -","- C92 H89 N O20 Zn2 -","- C368 H356 N4 O80 Zn8 -","4","1","","Chandrasekhar, Pujari; Mukhopadhyay, Arindam; Savitha, Govardhan; Moorthy, Jarugu Narasimha","Remarkably selective and enantiodifferentiating sensing of histidine by a fluorescent homochiral Zn-MOF based on pyrene-tetralactic acid","Chem. Sci.","2016","7","5","3085","","10.1039/C5SC03839A","","","0.71073","MoKα","","0.2034","0.0871","","","0.2191","0.2596","","","","","","0.801","","","","has coordinates","182627","2020-10-21","18:00:00",""
"1543858","9.6246","0.0007","5.2079","0.0004","43.103","0.003","90","","100.201","0.002","90","","2126.3","0.3","190","2","190","2","","","","","","","","4","I 1 2 1","I 2y","5","L-aminobutanoic acid","S-2-aminobutanoic acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C64 H144 N16 O32 -","16","4","ED5010","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0475","0.039","","","0.101","0.105","","","","","","1.065","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543864","9.5868","0.0008","5.156","0.0004","27.477","0.003","90","","93.203","0.003","90","","1356.1","0.2","220","2","220","2","","","","","","","","4","I 1 2 1","I 2y","5","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C4.998 H10.996 N O2 -","- C39.984 H87.968 N8 O16 -","8","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.059","0.0441","","","0.1038","0.1097","","","","","","1.106","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1543865","9.5855","0.0015","5.1752","0.0009","27.959","0.005","90","","92.057","0.005","90","","1386.1","0.4","270","2","270","2","","","","","","","","4","I 1 2 1","I 2y","5","L-norvaline","S-2-aminopentanoic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C40 H88 N8 O16 -","8","2","","Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav","An exceptional series of phase transitions in hydrophobic amino acids with linear side chains","IUCrJ","2016","3","5","","","10.1107/S2052252516010472","","","0.71073","MoKα","","0.0882","0.0519","","","0.1208","0.1354","","","","","","1.088","","","","has coordinates,has disorder","185715","2020-10-21","18:00:00",""
"1545748","15.2965","0.0008","29.0416","0.0011","42.143","0.004","90","","94.486","0.007","90","","18664","2","95","2","95","2","","","","","","","","2","I 1 2 1","I 2y","5","","","","- C220 H150 -","- C220 H150 -","- C880 H600 -","4","1","","Ikemoto, Koki; Kobayashi, Ryo; Sato, Sota; Isobe, Hiroyuki","Entropy-Driven Ball-in-Bowl Assembly of Fullerene and Geodesic Phenylene Bowl","Organic Letters","2017","","","","","10.1021/acs.orglett.7b00899","","","0.9","synchrotron","","0.1422","0.0889","","","0.2313","0.2666","","","","","","1.225","","","","has coordinates,has disorder","195457","2020-10-21","18:00:00",""
"1545781","14.811","0.006","5.342","0.002","19.823","0.007","90","","99.03","0.02","90","","1549","1","123","","123","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C14 H21 N O4 S -","- C14 H21 N O4 S -","- C56 H84 N4 O16 S4 -","4","1","","Sekiya, Shinji; Okumura, Mao; Kubota, Kei; Nakamura, Tatsuya; Sekine, Daisuke; Hosokawa, Seijiro","Remote Asymmetric Bromination Reaction with Vinylketene Silyl N,O-Acetal and Its Application to Total Synthesis of Pellasoren A.","Organic letters","2017","19","9","2394","2397","10.1021/acs.orglett.7b00920","","","0.71075","MoKα","","0.1313","0.0866","","","0.2023","0.2479","","","","","","1.021","","","","has coordinates","197492","2020-10-21","18:00:00",""
"1547194","11.177","0.003","8.834","0.003","12.887","0.004","90","","93.357","0.005","90","","1270.2","0.7","298","","298","","","","","","","","","2","I 1 2 1","I 2y","5","","","","- C34 H20 -","- C34 H20 -","- C68 H40 -","2","0.5","","Li, Dan; Hu, Rongrong; Guo, Dong; Zang, Qiguang; Li, Jianhui; Wang, Yuekui; Zheng, Yan-Song; Tang, Ben Zhong; Zhang, Hui","Diagnostic Absolute Configuration Determination of Tetraphenylethene Core-Based Chiral Aggregation-Induced Emission Compounds: Particular Fingerprint Bands in Comprehensive Chiroptical Spectroscopy","The Journal of Physical Chemistry C","2017","121","38","20947","","10.1021/acs.jpcc.7b06679","","","0.71073","MoKα","","0.1455","0.049","","","0.0586","0.0744","","","","","","1.004","","","","has coordinates","201750","2020-10-21","18:00:00",""
"1547823","19.911","0.01","5.551","0.003","30.35","0.02","90","","95.908","0.008","90","","3337","3","110","2","110","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C16 H26.5 O7.25 -","- C16 H26.5 O7.25 -","- C128 H212 O58 -","8","2","","Hurtak, Jessica A.; McDonald, Frank E.","Synthesis of the ABC Substructure of Brevenal by Sequential exo-Mode Oxacyclizations of Acyclic Polyene Precursors.","Organic letters","2017","19","22","6036","6039","10.1021/acs.orglett.7b02538","","","0.71073","MoKα","","0.0694","0.053","","","0.1138","0.1229","","","","","","1.064","","","","has coordinates","215051","2020-10-21","18:00:00",""
"1548119","18.06063","0.00019","9.22305","0.00012","20.6152","0.0002","90","","91.6998","0.0009","90","","3432.45","0.07","100","0.1","100","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C39 H54 O7 -","- C39 H54 O7 -","- C156 H216 O28 -","4","1","","Wei, Yunlong; Wang, Chao; Cheng, Zhongbin; Tian, Xiangge; Jia, Jingming; Cui, Yonglei; Feng, Lei; Sun, Chengpeng; Zhang, Baojing; Ma, Xiaochi","Heterodimeric Diterpenoids Isolated from Euphorbia ebracteolata Roots and Their Inhibitory Effects on α-Glucosidase.","Journal of natural products","2017","80","12","3218","3223","10.1021/acs.jnatprod.7b00595","","x-ray","1.54184","CuKα","","0.0288","0.0282","","","0.073","0.0735","","","","","","1.043","","","","has coordinates","204787","2020-10-21","18:00:00",""
"1549108","8.0074","0.0004","11.3665","0.0004","12.9665","0.0005","90","","94.616","0.004","90","","1176.33","0.09","199.8","1","199.8","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C18 H30 F5 I Ni P2 -","- C18 H30 F5 I Ni P2 -","- C36 H60 F10 I2 Ni2 P4 -","2","0.5","","Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N.","Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides.","Chemical science","2018","9","15","3767","3781","10.1039/c8sc00890f","","x-ray","0.71073","MoKα","","0.0312","0.0287","","","0.0783","0.0801","","","","","","1.035","","","","has coordinates","228814","2020-10-21","18:00:00",""
"1549109","7.8675","0.0005","11.3291","0.0003","12.9347","0.0006","90","","94.392","0.005","90","","1149.51","0.1","110.05","0.1","110.05","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C18 H30 F5 I Ni P2 -","- C18 H30 F5 I Ni P2 -","- C36 H60 F10 I2 Ni2 P4 -","2","0.5","","Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N.","Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides.","Chemical science","2018","9","15","3767","3781","10.1039/c8sc00890f","","x-ray","0.71073","MoKα","","0.0266","0.0255","","","0.0592","0.0595","","","","","","1.058","","","","has coordinates","228814","2020-10-21","18:00:00",""
"1549115","7.892","0.0005","11.3325","0.0004","12.9439","0.0005","90","","94.434","0.005","90","","1154.19","0.1","111","2","111","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C18 H30 F5 I Ni P2 -","- C18 H30 F5 I Ni P2 -","- C36 H60 F10 I2 Ni2 P4 -","2","0.5","","Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N.","Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides.","Chemical science","2018","9","15","3767","3781","10.1039/c8sc00890f","","x-ray","0.71073","MoKα","","0.0364","0.0312","","","0.0611","0.0622","","","","","","0.969","","","","has coordinates","228814","2020-10-21","18:00:00",""
"1549566","13.9889","0.0002","16.453","0.0002","21.3301","0.0003","90","","97.273","0.001","90","","4869.82","0.11","100","0.1","100","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C53 H48 Cl4 Os P2 Si -","- C53 H48 Cl4 Os P2 Si -","- C212 H192 Cl16 Os4 P8 Si4 -","4","1","","Ruan, Wenqing; Leung, Tsz-Fai; Shi, Chuan; Lee, Ka Ho; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen","Facile synthesis of polycyclic metallaarynes.","Chemical science","2018","9","27","5994","5998","10.1039/c8sc02086h","","x-ray","1.54184","CuKα","","0.0284","0.0276","","","0.0695","0.07","","","","","","1.034","","","","has coordinates,has disorder","228664","2020-10-21","18:00:00",""
"1550166","10.8334","0.0002","8.23239","0.00014","22.2298","0.0004","90","","98.0838","0.0017","90","","1962.86","0.06","100","0.1","100","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C22 H31 Ir O2 -","- C22 H31 Ir O2 -","- C88 H124 Ir4 O8 -","4","1","","Cramer, Nicolai; Audic, Benoit; Wodrich, Matthew D.","Mild complexation protocol for chiral CpxRh and Ir complexes suitable for in situ catalysis","Chemical Science","2019","","","","","10.1039/C8SC04385J","","x-ray","0.71073","MoKα","","0.0247","0.0235","","","0.0488","0.0497","","","","","","1.042","","","","has coordinates,has disorder","211729","2020-10-21","18:00:00",""
"1551328","21.7305","0.0017","19.737","0.0015","22.9973","0.0017","90","","105.506","0.002","90","","9504.4","1.3","100","","100","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C80 H119 Cl2 N12 O9.5 -","- C79.75 H114 Cl1.75 N12 O9.5 -","- C319 H456 Cl7 N48 O38 -","4","1","","Marc A. Little; Michael E. Briggs; James T. A. Jones; Marc Schmidtmann; Tom Hasell; Samantha Y. Chong; Kim E. Jelfs; Linjiang Chen; Andrew I. Cooper","Trapping virtual pores by crystal retro-engineering","Nature Chemistry","2015","7","","153","159","10.1038/nchem.2156","","","0.71073","MoKα","","0.0943","0.0869","","","0.2458","0.2563","","","","","","1.017","","","","has coordinates,has disorder","215825","2020-10-21","18:00:00",""
"1551329","21.644","0.0009","19.7822","0.0008","23.2696","0.0015","90","","105.704","0.001","90","","9591.4","0.8","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C83 H137 N12 O15 -","- C83 H129 N12 O15 -","- C332 H516 N48 O60 -","4","1","","Marc A. Little; Michael E. Briggs; James T. A. Jones; Marc Schmidtmann; Tom Hasell; Samantha Y. Chong; Kim E. Jelfs; Linjiang Chen; Andrew I. Cooper","Trapping virtual pores by crystal retro-engineering","Nature Chemistry","2015","7","","153","159","10.1038/nchem.2156","","x-ray","0.71073","MoKα","","0.1234","0.1152","","","0.3264","0.3387","","","","","","1.6","","","","has coordinates,has disorder","215826","2020-10-21","18:00:00",""
"1551358","10.7987","0.0004","9.1936","0.0003","27.3628","0.0011","90","","97.543","0.001","90","","2693.04","0.17","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C27 H32 O7 -","- C27 H32 O7 -","- C108 H128 O28 -","4","1","","Jinpeng Zhao; Takeshi Nanjo; Emilio C. de Lucca Jr; M. Christina White","Chemoselective methylene oxidation in aromatic molecules","Nature Chemistry","2019","11","","213","221","10.1038/s41557-018-0175-8","","","1.54178","CuKα","","0.042","0.0413","","","0.1168","0.1175","","","","","","1.074","","","","has coordinates,has disorder","215876","2020-10-21","18:00:00",""
"1551879","17.5354","0.001","18.0598","0.0011","24.493","0.002","90","","90.554","0.001","90","","7756.2","0.9","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C88 H104 N12 -","- C86.396 H101.995 N12 -","- C345.584 H407.98 N48 -","4","1","","Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper","Molecular shape sorting using molecular organic cages","Nature Chemistry","2013","5","","276","281","10.1038/nchem.1550","","","0.71073","MoKα","","0.0715","0.0558","","","0.1444","0.1533","","","","","","1.048","","","","has coordinates,has disorder","216521","2020-10-21","18:00:00",""
"1551880","17.701","0.0009","18.026","0.0009","24.9002","0.0018","90","","90.293","0.001","90","","7945","0.8","295","2","295","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C88 H104 N12 -","- C86.488 H102.11 N12 -","- C345.952 H408.44 N48 -","4","1","","Tamoghna Mitra; Kim E. Jelfs; Marc Schmidtmann; Adham Ahmed; Samantha Y. Chong; Dave J. Adams; Andrew I. Cooper","Molecular shape sorting using molecular organic cages","Nature Chemistry","2013","5","","276","281","10.1038/nchem.1550","","","0.71073","MoKα","","0.0677","0.0522","","","0.1414","0.1518","","","","","","1.035","","","","has coordinates,has disorder","216522","2020-10-21","18:00:00",""
"1552192","14.2946","0.0004","16.3627","0.0003","25.1526","0.0006","90","","99.031","0.003","90","","5810.2","0.2","100","2","100","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C88 H198 N2 O24 Si6 U2 -","- C88 H198 N2 O24 Si6 U2 -","- C176 H396 N4 O48 Si12 U4 -","2","0.5","","Palumbo, Chad T.; Barluzzi, Luciano; Scopelliti, Rosario; Zivkovic, Ivica; Fabrizio, Alberto; Corminboeuf, Clémence; Mazzanti, Marinella","Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands","Chemical Science","2019","","","","","10.1039/C9SC02149C","","x-ray","0.71073","MoKα","","0.0592","0.0498","","","0.1173","0.1225","","","","","","1.061","","","","has coordinates,has disorder","217511","2020-10-21","18:00:00",""
"1552554","7.3616","0.0005","8.6802","0.0004","31.9635","0.0016","90","","92.7","0.006","90","","2040.2","0.2","293","2","293.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C21 H24 Cl N O4 -","- C21 H24 Cl N O4 -","- C84 H96 Cl4 N4 O16 -","4","1","","Tang, Jia-Lin; Zhou, Zong-Yuan; Yang, Tao; Yao, Can; Wu, Lin-Wei; Li, Guo-You","Azaphilone Alkaloids with Anti-inflammatory Activity from Fungus Penicillium sclerotiorum cib-411.","Journal of agricultural and food chemistry","2019","67","8","2175","2182","10.1021/acs.jafc.8b05628","","x-ray","0.71073","MoKα","","0.0517","0.0412","","","0.0899","0.0983","","","","","","1.052","","","","has coordinates","222057","2020-10-21","18:00:00",""
"1552603","13.508","0.0005","5.3369","0.0002","22.2879","0.0009","90","","95.528","0.004","90","","1599.28","0.11","150","","150","","","","","","","","from U of Wollongong","4","I 1 2 1","I 2y","5","","","","- C16 H17 Cl O6 -","- C16 H17 Cl O6 -","- C64 H68 Cl4 O24 -","4","1","","Auranwiwat, Chiramet; Wongsomboon, Puttandon; Thaima, Thanaphat; Rattanajak, Roonglawan; Kamchonwongpaisan, Sumalee; Willis, Anthony C.; Laphookhieo, Surat; Pyne, Stephen G.; Limtharakul, Thunwadee","Polyoxygenated Cyclohexenes and Their Chlorinated Derivatives from the Leaves of Uvaria cherrevensis.","Journal of natural products","2019","82","1","101","110","10.1021/acs.jnatprod.8b00794","","x-ray","1.54184","CuKα","","0.0573","0.056","","0.1611","0.1586","0.1611","","","","","","1.0049","","","","has coordinates","222125","2020-10-21","18:00:00",""
"1552884","17.3724","0.0008","5.5677","0.0003","18.8919","0.0012","90","","111.661","0.0019","90","","1698.27","0.16","90","2","90","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C23 H20 O -","- C23 H20 O -","- C92 H80 O4 -","4","1","","Nickerson, Leslie A.; Bergstrom, Benjamin D.; Gao, Mingchun; Shiue, Yuan-Shin; Laconsay, Croix J.; Culberson, Matthew R.; Knauss, Walker A.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.","Enantioselective synthesis of isochromans and tetrahydroisoquinolines by C-H insertion of donor/donor carbenes.","Chemical science","2020","11","2","494","498","10.1039/c9sc05111b","","","1.54178","CuKα","","0.0308","0.0301","","","0.0792","0.08","","","","","","1.04","","","","has coordinates","256041","2020-10-21","18:00:00",""
"1552949","15.0405","0.0002","8.4792","0.0001","13.8431","0.0001","90","","106.602","0.001","90","","1691.83","0.03","295","","295","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C16.05 H12.45 N O5 -","- C16.05 H12.45 N O5 -","- C64.2 H49.8 N4 O20 -","4","1","","Bao, Xiaoze; Rodriguez, Jean; Bonne, Damien","Bidirectional enantioselective synthesis of bis-benzofuran atropisomeric oligoarenes featuring two distal C-C stereogenic axes.","Chemical science","2020","11","2","403","408","10.1039/c9sc04378k","","x-ray","1.54184","CuKα","","0.0698","0.0695","","","0.1996","0.2005","","","","","","1.16","","","","has coordinates,has disorder","250228","2020-10-21","18:00:00",""
"1553413","15.4081","0.0005","6.0485","0.0002","22.1271","0.0007","90","","102.299","0.003","90","","2014.83","0.12","173","0.3","173.15","","","","","","","","","3","I 1 2 1","I 2y","5","TPT","2,3,4,5-tetraphenylthiophene","","- C28 H20 S -","- C28 H20 S -","- C112 H80 S4 -","4","1","","Nie, Han; Hu, Kun; Cai, Yuanjing; Peng, Qian; Zhao, Zujin; Hu, Rongrong; Chen, Junwu; Su, Shi-Jian; Qin, Anjun; Tang, Ben Zhong","Tetraphenylfuran: aggregation-induced emission or aggregation-caused quenching?","Materials Chemistry Frontiers","2017","1","6","1125","","10.1039/C6QM00343E","","","1.54178","CuKα","","0.0378","0.0355","","","0.0832","0.0851","","","","","","1.002","","","","has coordinates","234966","2020-10-21","18:00:00",""
"1554448","26.357","0.0008","7.5712","0.0003","24.9141","0.0008","90","","92.458","0.003","90","","4967.1","0.3","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C28 H33 Br O3 -","- C28 H33 Br O3 -","- C224 H264 Br8 O24 -","8","2","","Liu, Lin; Song, Huayue; Chen, Peng; Yuan, Ziyun; Feng, Shangbiao; Zhang, Weiwei; Fang, Bowen; Xie, Xingang; She, Xuegong","Total synthesis of (−)-8-epi-chromazonarol enabled by a unique N2H4·H2O promoted intramolecular oxa-Michael cyclization reaction","Organic Chemistry Frontiers","2018","5","20","3013","","10.1039/C8QO00901E","","","1.54184","CuKα","","0.0497","0.0468","","","0.1352","0.1402","","","","","","0.974","","","","has coordinates","237244","2020-10-21","18:00:00",""
"1554470","9.9349","0.0009","5.4755","0.0005","25.351","0.003","90","","101.162","0.01","90","","1353","0.2","292.9","0.8","292.9","0.8","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C26 H30 N4 O9 -","- C26 H30 N4 O9 -","- C52 H60 N8 O18 -","2","0.5","","Chen, Jinhong; Li, Junfang; Zhu, Longqing; Peng, Xue; Feng, Yiyue; Lu, Yingmei; Hu, Xiaoling; Liang, Jianpin; Zhao, Quanyi; Wang, Zhen","Total synthesis and structure revision of chrysamide B","Organic Chemistry Frontiers","2018","5","23","3402","","10.1039/C8QO00949J","","x-ray","0.71073","MoKα","","0.0558","0.0439","","","0.0971","0.1064","","","","","","1.052","","","","has coordinates","237258","2020-10-21","18:00:00",""
"1555043","11.9189","0.0004","6.5987","0.0002","26.7335","0.001","90","","100.124","0.004","90","","2069.83","0.12","100","0.1","100","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C25 H28 O10 -","- C25 H28 O10 -","- C100 H112 O40 -","4","1","","Pan, Dongyan; Zhang, Xuexia; Zheng, Haizhou; Zheng, Zhihui; Nong, Xuhua; Liang, Xiao; Ma, Xuan; Qi, Shuhua","Novel anthraquinone derivatives as inhibitors of protein tyrosine phosphatases and indoleamine 2,3-dioxygenase 1 from the deep-sea derived fungus Alternaria tenuissima DFFSCS013","Organic Chemistry Frontiers","2019","6","18","3252","","10.1039/C9QO00775J","","x-ray","1.54184","CuKα","","0.0344","0.0329","","","0.0901","0.0909","","","","","","1.0239","","","","has coordinates","238291","2020-10-21","18:00:00",""
"1556712","17.78258","0.00011","7.75587","0.00005","15.80743","0.0001","90","","98.7572","0.0006","90","","2154.74","0.02","295.17","0.1","295.17","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C24 H30 N0 O6 -","- C24 H30 O6 -","- C96 H120 O24 -","4","1","","Wen, Huiling; Yang, Xiliang; Liu, Qian; Li, Shuangjun; Li, Qin; Zang, Yi; Chen, Chunmei; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui","Structurally Diverse Meroterpenoids from a Marine-Derived Aspergillus sp. Fungus","Journal of Natural Products","2019","","","","","10.1021/acs.jnatprod.9b00878","","","1.54184","CuKα","","0.0318","0.0314","","","0.0848","0.0852","","","","","","1.06","","","","has coordinates","245535","2020-10-21","18:00:00",""
"1558056","15.6211","0.0008","21.1135","0.0012","32.721","0.003","90","","93.605","0.005","90","","10770.6","1.3","100","0.16","100","0.16","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C82 H65 Co4 N16 O12 -","- C82 H65 Co4 N16 O12 -","- C328 H260 Co16 N64 O48 -","4","1","","Deville, Claire; Folkjær, Mads; Reinholdt, Peter; Hvid, Mathias S.; Lamagni, Paolo; Borup, Kasper; Sun, Zhaozong; Lauritsen, Jeppe Vang; McKee, Vickie; Jensen, Kirsten M Ø; Lock, Nina","Cubes on a string: a series of linear coordination polymers with cubane-like nodes and dicarboxylate linkers.","Nanoscale","2020","12","21","11601","11611","10.1039/d0nr01503b","","","0.71073","MoKα","","0.1772","0.1143","","","0.2778","0.3252","","","","","","0.978","","","","has coordinates","252855","2020-10-21","18:00:00",""
"1558817","10.479","0.002","10.076","0.002","34.499","0.007","90","","93.585","0.006","90","","3635.5","1.2","233","2","233","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C38.5 H57 O5.5 -","- C37 H54 O5 -","- C148 H216 O20 -","4","1","","Marchbank, Douglas H.; Ptycia-Lamky, Vernon C.; Decken, Andreas; Haltli, Bradley A.; Kerr, Russell G.","Guanahanolide A, a Meroterpenoid with a Sesterterpene Skeleton from Coral-Derived Streptomyces sp.","Organic Letters","2020","","","","","10.1021/acs.orglett.0c02208","","x-ray","0.71073","MoKα","","0.0679","0.0449","","","0.1082","0.1219","","","","","","1.017","","","","has coordinates","255191","2020-10-21","18:00:00",""
"1559891","11.9345","0.0013","7.2394","0.0008","22.679","0.002","90","","99.029","0.011","90","","1935.2","0.4","293","2","293.15","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C26 H25 O -","- C26 H25 O -","- C104 H100 O4 -","4","1","","Hao, Taotao; Yang, Yongsheng; Liang, Wenting; Fan, Chunying; Wang, Xin; Wu, Wanhua; Chen, Xiaochuan; Fu, Haiyan; Chen, Hua; Yang, Cheng","Trace mild acid-catalysed <i>Z</i> →<i>E</i> isomerization of norbornene-fused stilbene derivatives: intelligent chiral molecular photoswitches with controllable self-recovery.","Chemical science","2020","12","7","2614","2622","10.1039/d0sc05213b","","x-ray","0.71073","MoKα","","0.0749","0.053","","","0.1194","0.1344","","","","","","1.046","","","","has coordinates","267092","2021-07-05","16:56:39",""
"1561809","11.2768","0.0011","5.4513","0.0002","11.055","0.003","90","","96.702","0.016","90","","674.9","0.2","150","0.1","150","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- Bi6.5 Cu0.5 O15.2 V2 -","- Bi6.5 Cu0.5 O15.2 V2 -","- Bi13 Cu O30.4 V4 -","2","0.5","","Gupta, Akanksha; Uma, S.","Synthesis and crystal structure of Bi6(Bi0.5Cu0.5)V2O15+","Journal of Solid State Chemistry","2015","230","","369","373","10.1016/j.jssc.2015.07.038","","","0.71073","MoKα","","0.0669","0.06","","","","0.1518","","","","","","1.142","","","","has coordinates","264194","2021-04-15","08:25:19",""
"1563744","20.5395","0.0003","5.87746","0.00009","24.8986","0.0004","90","","98.171","0.0014","90","","2975.25","0.08","296","2","296","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C29 H32 N2 O4 -","- C29 H32 N2 O4 -","- C116 H128 N8 O16 -","4","1","","Duan, Fang-Fang; Liu, Lin; Gao, Ying; Peng, Xiao-Gang; Meng, Xiang-Gao; Ruan, Han-Li","[11]-Chaetoglobosins from Pseudeurotium bakeri Induce G2/M Cell Cycle Arrest and Apoptosis in Human Cancer Cells","Journal of Natural Products","2021","","","","","10.1021/acs.jnatprod.0c01335","","x-ray","1.54184","CuKα","","0.0414","0.0392","","","0.1115","0.1133","","","","","","1.077","","","","has coordinates","266749","2021-06-28","23:10:02",""
"1564146","14.8197","0.0007","9.1753","0.0005","39.094","0.002","90","","94.49","0.005","90","","5299.5","0.5","173","0.2","173","0.2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C49.8 H81.1 O15.75 -","- C49.8 H81.09 O15.745 -","- C199.2 H324.36 O62.98 -","4","1","","Shubin, Kirill; Bērziņš, Agris; Belyakov, Sergey","Crystal Structures of New Ivermectin Pseudopolymorphs","Crystals","2021","11","2","172","","10.3390/cryst11020172","","","1.54184","CuKα","","0.0982","0.0971","","","0.2572","0.2584","","","","","","1.052","","","","has coordinates","267527","2021-07-14","07:41:43",""
"1564496","11.0067","0.0003","9.2663","0.0002","24.1638","0.0008","90","","99.36","0.003","90","","2431.69","0.12","293.77","0.1","293.77","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C25 H35 N O5 -","- C25 H35 N O5 -","- C100 H140 N4 O20 -","4","1","","An, Yang; Zhang, Bo-Sheng; Ding, Ya-Nan; Zhang, Zhe; Gou, Xue-Ya; Li, Xue-Song; Wang, Xiaolei; Li, Yuke; Liang, Yong-Min","Palladium Catalyzed C-H Glycosylation and Retro Diels-Alder Tandem Reaction via Structurally Modified Norbornadiene (smNBDs)","Chemical Science","2021","","","","","10.1039/D1SC03569J","","x-ray","1.54184","CuKα","","0.0478","0.0426","","","0.1053","0.1115","","","","","","1.056","","","","has coordinates,has disorder","268333","2021-08-31","22:18:51",""
"1564702","16.0512","0.0001","11.4206","0.0001","20.2117","0.0001","90","","90.194","0.001","90","","3705.07","0.04","297.99","0.16","297.99","0.16","","","","","","","","6","I 1 2 1","I 2y","5","","InOC-1","","- C36 H84 Cl6 In12 N8 O26 -","- C36 H84 Cl6 In12 N8 O26 -","- C72 H168 Cl12 In24 N16 O52 -","2","0.5","","Yi, Xiaofeng; Wang, Di; Li, Fan; Zhang, Jian; Zhang, Lei","Molecular Bixbyite-Like In12-Oxo Clusters with Tunable Functionalization Sites for Lithography Patterning Applications","Chemical Science","2021","","","","","10.1039/D1SC04491E","","x-ray","1.3405","GaKα","","0.034","0.0335","","","0.0911","0.0915","","","","","","1.036","","","","has coordinates","269243","2021-09-22","22:11:56",""
"1564786","20.2119","0.0012","7.9865","0.0004","28.5833","0.0019","90","","99.59","0.006","90","","4549.5","0.5","99.98","0.1","99.98","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C28 H18 Br N3 O -","- C28 H18 Br N3 O -","- C224 H144 Br8 N24 O8 -","8","2","","Qiu, Shaotong; Gao, Xiang; Zhu, Shifa","Dirhodium(II)-Catalysed Cycloisomerization of Azaenyne: Rapid Assembly of Centrally and Axially Chiral Isoindazoles Frameworks","Chemical Science","2021","","","","","10.1039/D1SC04961E","","x-ray","1.54184","CuKα","","0.0456","0.0447","","","0.1145","0.116","","","","","","1.056","","","","has coordinates","269408","2021-09-30","22:19:39",""
"1565178","12.00486","0.00004","18.58877","0.00003","23.79439","0.00004","90","","96.15","0.005","90","","5279.29","0.05","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C42.64 H56.23 Cl3.11 N16 O5.46 -","- C42.6394 H56.2252 Cl3.1072 N16 O5.46045 -","- C170.558 H224.901 Cl12.4288 N64 O21.8418 -","4","1","","Warnock, Toyah M. C.; Rajkumar, Sundaram; Fitzpatrick, Matthew; Serpell, Christopher J.; Dingwall, Paul; Knipe, Peter Clarke","Chiral, Sequence-Definable Foldamer-Derived Macrocycles","Chemical Science","2021","","","","","10.1039/D1SC05021D","","x-ray","1.54178","CuKα","","0.2533","0.1864","","0.5199","0.4695","0.4983","","","","","","1.7645","","","","has coordinates,has disorder","270581","2021-11-10","23:14:03",""
"1565504","18.8062","0.0006","5.4589","0.0001","21.9181","0.0006","90","","108.589","0.003","90","","2132.75","0.1","99.9","0.8","99.9","0.8","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C24 H30 O6 -","- C24 H30 O6 -","- C96 H120 O24 -","4","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","","0.0499","0.0493","","","0.1328","0.1336","","","","","","1.072","","","","has coordinates","271080","2021-12-04","01:25:21",""
"1566609","37.4731","0.0009","17.2234","0.0003","42.6209","0.0011","90","","103.053","0.003","90","","26797.4","1.1","173.01","0.1","173.01","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C76.5 Fe N4 O27.5 S2 Si16 -","- C76.5 Fe N4 O27.5 S2 Si16 -","- C612 Fe8 N32 O220 S16 Si128 -","8","2","","Zong, Zhaohui; Hao, Aiyou; Xing, Pengyao; Zhao, Yanli","Chiral Molecular Nanosilicas","Chemical Science","2022","","","","","10.1039/D2SC00793B","","x-ray","0.71","MoKα","","0.1897","0.1686","","","0.4223","0.4445","","","","","","1.778","","","","has coordinates,has disorder","273685","2022-03-14","23:14:08",""
"1567256","21.9272","0.0008","11.1967","0.0005","41.785","0.002","90","","92.244","0.004","90","","10250.9","0.8","294.06","0.1","294.06","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C50 H86 N2 O4.25 Y -","- C50 H86 N2 O4.25 Y -","- C400 H688 N16 O34 Y8 -","8","2","","Duan, Yu-Lai; Guo, Qian; Liu, Gui-Yang; Yi, Zhong-Zhou; Feng, Shao-Ping; Huang, Yong","Highly heteroselective ring-opening polymerization of rac-lactide initiated by rare-earth alkoxides bearing chiral [NNOO]-type amine-bis(phenolate) ligands","Polymer Chemistry","2022","13","29","4249","4259","10.1039/D2PY00455K","","","0.71073","MoKα","","0.1342","0.1046","","","0.2596","0.2917","","","","","","1.079","","","","has coordinates,has disorder","277145","2022-08-06","12:03:52",""
"1567793","20.3374","0.0007","7.1756","0.0003","14.0098","0.0007","90","","92.999","0.004","90","","2041.69","0.15","100","","100","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C20 H18 F5 N O5 -","- C20 H18 F5 N O5 -","- C80 H72 F20 N4 O20 -","4","1","","Deolka, Shubham; Govindarajan, Ramadoss; Vasylevskyi, Serhii; Roy, Michael C.; Khusnutdinova, Julia R.; Khaskin, Eugene","Ligand-free nickel catalyzed perfluoroalkylation of arenes and heteroarenes.","Chemical science","2022","13","44","12971","12979","10.1039/d2sc03879j","","x-ray","1.54184","CuKα","","0.0606","0.0567","","","0.1515","0.1549","","","","","","1.077","","","","has coordinates,has disorder","280161","2023-01-06","09:33:38",""
"1568070","20.7149","0.0013","18.0468","0.0008","19.5556","0.0013","90","","107.343","0.007","90","","6978.3","0.8","199.99","0.1","199.99","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C48 H108 Cl12 Cu3 N6 -","- C48 H108 Cl12 Cu3 N6 -","- C192 H432 Cl48 Cu12 N24 -","4","1","","Li, Bin; Yu, Ying; Xin, Mingyang; Xu, Jialiang; Zhao, Tianzhe; Kang, Huimin; Xing, Guoxiang; Zhao, Peisheng; Zhang, Tianyong; Jiang, Shuang","Second-order nonlinear optical properties of copper-based hybrid organic-inorganic perovskites induced by chiral amines.","Nanoscale","2023","15","4","1595","1601","10.1039/d2nr05022f","","x-ray","1.54184","CuKα","","0.0743","0.064","","","0.1851","0.194","","","","","","1.097","","","","has coordinates","281489","2023-03-04","18:27:17",""
"1568073","20.4795","0.0005","18.1694","0.0004","19.6068","0.0006","90","","107.039","0.003","90","","6975.5","0.3","200","0.1","200","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C48 H108 Cl12 Cu3 N6 -","- C48 H108 Cl12 Cu3 N6 -","- C192 H432 Cl48 Cu12 N24 -","4","1","","Li, Bin; Yu, Ying; Xin, Mingyang; Xu, Jialiang; Zhao, Tianzhe; Kang, Huimin; Xing, Guoxiang; Zhao, Peisheng; Zhang, Tianyong; Jiang, Shuang","Second-order nonlinear optical properties of copper-based hybrid organic-inorganic perovskites induced by chiral amines.","Nanoscale","2023","15","4","1595","1601","10.1039/d2nr05022f","","x-ray","0.71073","MoKα","","0.055","0.0398","","","0.1078","0.1144","","","","","","1.089","","","","has coordinates,has disorder","281489","2023-03-04","18:27:19",""
"1568194","12.599","0.0003","6.90114","0.00015","18.8705","0.0005","90","","102.949","0.003","90","","1599.02","0.07","150","2","149.9","0.6","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C7 H10 O3 S -","- C7 H10 O3 S -","- C56 H80 O24 S8 -","8","2","","Hardy, Craig; Kociok-Köhn, Gabriele; Buchard, Antoine","Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties","Polymer Chemistry","2023","14","5","623","632","10.1039/D2PY01366E","","x-ray","0.71073","MoKα","","0.0264","0.0255","","","0.0603","0.0608","","","","","","1.06","","","","has coordinates","281606","2023-03-04","18:47:03",""
"1569103","25.8992","0.001","25.3671","0.001","38.125","0.002","90","","92.409","0.001","90","","25025.5","1.9","193","2","193","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C162 H324 K9 Mo3 N18 O54 Sb24 -","- C162 H324 K9 Mo3 N18 O54 Sb24 -","- C648 H1296 K36 Mo12 N72 O216 Sb96 -","4","1","","Wang, Hui; Chen, Jia-Xiong; Zhou, Lu; Zhang, Xi; Yu, Jia; Wang, Kai; Zhang, Xiao-Hong","A dual-locked triarylamine donor enables high-performance deep-red/NIR thermally activated delayed fluorescence organic light-emitting diodes.","Materials horizons","2023","10","8","2997","3004","10.1039/d3mh00445g","","","0.71073","MoKα","","0.0951","0.0548","","","0.1285","0.1443","","","","","","0.987","","","","has coordinates,has disorder","285539","2023-08-05","09:39:24",""
"2001658","19.14","0.03","7.635","0.003","19.838","0.001","90","","99.84","0.04","90","","2856","5","293","","","","","","","","","","","3","I 1 2 1","I 2y","","","","","- C29 H52 O7 -","- C29 H52 O6.5 -","- C116 H208 O26 -","4","1","HA1010","Sivaraman, J.; Subramanian, K.; Velmurugan, D.; Subramanian, E.; Balakrishna, K.","Structure of vicogenin","Acta Crystallographica Section C","1993","49","6","1240","1242","10.1107/S0108270192013556","","","1.5418","CuKα","","","0.056","","","0.06","","","","","2.3","2.3","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2002794","9.4707","0.0014","5.4433","0.001","16.97197","0.004","90","","101.648","0.013","90","","856.9","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","Dibarium oxovanadium bis(phosphate(V))","","- Ba2 O9 P2 V -","- Ba2 O9 P2 V -","- Ba8 O36 P8 V4 -","4","1","","Wadewitz, C; Mueller-Buschbaum, Hk","Strukturelle Unterschiede zwischen Sr2 (V O) (As O4)2 und Ba2 (V O) (P O4)2","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-)","1996","51","","1290","1294","","","","","","","0.0681","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2004137","12.551","0.002","5.0137","0.001","12.7","0.002","90","","104.62","0.02","90","","773.3","0.2","135","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C4 H5 K2 O6.5 -","- C4 H5 K2 O6.5 -","- C16 H20 K8 O26 -","4","1","JZ1050","Boese, R.; Bläser, D.; Latz, R.; Piennisch, M.","Dipotassium <small>L</small>-Tartrate Semihydrate","Acta Crystallographica Section C","1995","51","11","2227","2229","10.1107/S010827019500566X","","","0.71069","MoKα","","","0.0339","","","0.0341","","","","","1.0505","1.0505","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2008148","7.0863","0.0005","4.3394","0.0006","13.2126","0.0006","90","","90.147","0.005","90","","406.29","0.07","296","","296","","","","","","","","","3","I 1 2 1","I 2y","5","(+)-tartaric acid dimethyl ether","(2R,3R)-(+)-2,3-dimethoxybutanedioic acid","","- C6 H10 O6 -","- C6 H10 O6 -","- C12 H20 O12 -","2","0.5","FR1158","Gerkin, Roger E.","Hydrogen bonding in (2<i>R</i>,3<i>R</i>)-(+)-2,3-dimethoxybutanedioic acid [(+)-tartaric acid dimethyl ether]","Acta Crystallographica Section C","1999","55","2","209","211","10.1107/S0108270198012694","","","0.71073","MoKα","","","0.031","","","0.056","","","","","1.9","1.9","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2011631","15.995","0.002","6.865","0.001","21.934","0.005","90","","94.16","0.02","90","","2402.1","0.7","213","2","213","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C11 H13 N3 O4 -","- C11 H13 N3 O4 -","- C88 H104 N24 O32 -","8","2","QA0419","Swenson, Dale C.; Nair, Vasu; Bera, Sanjib","A dideoxydidehydronucleoside derivative","Acta Crystallographica Section C","2000","56","12","e600","e601","10.1107/S0108270100017005","","","0.71073","MoKα","","0.058","0.035","","","","0.098","","","","","","1.095","","","","has coordinates,has Fobs","201957","2020-10-21","18:00:00",""
"2012029","12.4551","0.0014","7.9901","0.0008","13.035","0.0019","90","","105.983","0.005","90","","1247.1","0.3","150","2","150","2","","","","","","","","5","I 1 2 1","I 2y","5","","Dichloro[1,2-bis(diphenylphosphino)ethane]nickel(II) (form C at 150 K)","","- C26 H24 Cl2 Ni P2 -","- C26 H24 Cl2 Ni P2 -","- C52 H48 Cl4 Ni2 P4 -","2","0.5","GG1036","Davison, Jo C.; Foreman, Mark R. St.-J.; Howie, R. Alan; Plater, M. John; Skakle, Janet M.S.","A new polymorph, form <i>C</i>, of [1,2-bis(diphenylphosphino)ethane]dichloronickel(II)","Acta Crystallographica Section C","2001","57","6","690","693","10.1107/S0108270101003961","","","0.71073","MoKα","","0.084","0.05","","","","0.105","","","","","","1.04","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2012030","12.5688","0.0015","8.0208","0.0008","13.0871","0.0009","90","","105.531","0.004","90","","1271.2","0.2","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","Dichloro[1,2-bis(diphenylphosphino)ethane]nickel(II) (form C at 293 K)","","- C26 H24 Cl2 Ni P2 -","- C26 H24 Cl2 Ni P2 -","- C52 H48 Cl4 Ni2 P4 -","2","0.5","GG1036","Davison, Jo C.; Foreman, Mark R. St.-J.; Howie, R. Alan; Plater, M. John; Skakle, Janet M.S.","A new polymorph, form <i>C</i>, of [1,2-bis(diphenylphosphino)ethane]dichloronickel(II)","Acta Crystallographica Section C","2001","57","6","690","693","10.1107/S0108270101003961","","","0.71073","MoKα","","0.132","0.049","","","","0.1","","","","","","0.952","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2015931","30.895","0.004","5.5976","0.0007","9.7522","0.0013","90","","90.027","0.002","90","","1686.5","0.4","293","2","293","2","","","","","","","","6","I 1 2 1","I 2y","5","","Ammonium trisilver bis[fluorophosphate(V)]","","- Ag3 F2 H4 N O6 P2 -","- Ag3 F2 N O6 P2 -","- Ag24 F16 N8 O48 P16 -","8","2","BC3036","Weil, Matthias","NH~4~Ag~3~(PO~3~F)~2~, a layered monofluorophosphate(V) with seven different Ag sites","Acta Crystallographica Section C","2007","63","5","i31","i33","10.1107/S0108270107008967","","","0.71073","MoKα","","0.0381","0.0322","","","0.0733","0.0762","","","","","","1.07","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2016711","6.4845","0.0002","5.2362","0.0002","17.3497","0.0005","90","","90.152","0.002","90","","589.09","0.03","293","","293","","","","","","","","","6","I 1 2 1","I 2y","5","rock salt urea water","Rock salt‒urea‒water (1/1/1) (NaCl.CH~4~N~2~O.H~2~O)","","- C H6 Cl N2 Na O2 -","- C H6 Cl N2 Na O2 -","- C4 H24 Cl4 N8 Na4 O8 -","4","1","GD3223","Müller, S.; Schäfer, O.; Keller, E.","Rock salt‒urea‒water (1/1/1) at 293 and 117K","Acta Crystallographica Section C","2008","64","8","m300","m304","10.1107/S0108270108022427","","","0.71073","MoKα","","0.0315","0.0311","","","0.085","0.0852","","","","","","1.253","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2022406","13.7349","0.0011","5.0575","0.0004","16.08","0.0012","90","","109.02","0.007","90","","1056","0.15","120","2","120","2","","","","","","","","3","I 1 2 1","I 2y","5","","Isopropyl 3-deoxy-α-<it>D</it>-<i>ribo</i>-hexopyranoside","","- C9 H18 O5 -","- C9 H18 O5 -","- C36 H72 O20 -","4","1","QF3048","Lin, Jieye; Oliver, Allen G.; Meredith, Reagan J.; Carmichael, Ian; Serianni, Anthony S.","Isopropyl 3-deoxy-α-<small>D</small>-<i>ribo</i>-hexopyranoside (isopropyl 3-deoxy-α-<small>D</small>-glucopyranoside): evaluating trends in structural parameters","Acta Crystallographica Section C","2021","77","8","","","10.1107/S205322962100749X","","","1.54184","CuKα","","0.0431","0.0413","","","0.1028","0.1049","","","","","","1.075","","","","has coordinates,has Fobs","267784","2021-07-28","05:29:56",""
"2104067","22.7149","0.0005","5.65579","0.00019","85.11","0.004","90","","90.204","0.013","90","","10934.1","0.7","293","","293","","","","","","","","","3","I 1 2 1","I 2y","5","[1-2]β'~1~-2 PEP","1,3-dipalmitoyl-2-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C424 H800 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.5406","CuKα","","","","","","","","","","4.89","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104068","22.2531","0.0003","5.6339","0.00014","85.263","0.004","90","","90.797","0.003","90","","10688.5","0.6","250","","250","","","","","","","","","3","I 1 2 1","I 2y","5","[1_2]β'~1~-2 PSP","1,3-dipalmitoyl-2-stearoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C424 H816 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","0.79948","synchrotron","","","","","","","","","","3.35","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104069","22.988","0.0014","5.6407","0.0005","86.265","0.007","90","","93.523","0.012","90","","11164.7","1.5","298","","297","","","","","","","","","3","I 1 2 1","I 2y","5","[2_3]β~1~'-2 PPE","1,2-dipalmitoyl-3-elaidoylglycerol","","- C53 H100 O6 -","- C53 H100 O6 -","- C424 H800 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","3.4","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104070","22.7505","0.001","5.6498","0.0005","86.746","0.005","90","","93.968","0.011","90","","11123.2","1.3","297","","297","","","","","","","","","3","I 1 2 1","I 2y","5","[2-3]β'~1~-2 SPP","1-steraoyl-2,3-dipalmitoylglycerol","","- C53 H102 O6 -","- C53 H102 O6 -","- C424 H816 O48 -","8","2","DR5019","van Mechelen, Jan B.; Peschar, Rene; Schenk, Henk","Structures of mono-unsaturated triacylglycerols. IV. The highest melting β'-2 polymorphs of <i>trans</i>-mono-unsaturated triacylglycerols and related saturated TAGs and their polymorphic stability","Acta Crystallographica Section B","2008","64","2","249","259","10.1107/S0108768108004825","","","1.54059","CuKα","","","","","","","","","","2.78","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104692","9.646","0.002","5.2145","0.0012","42.885","0.01","90","","100.295","0.003","90","","2122.3","0.8","110","2","110","2","","","","","","","","4","I 1 2 1","I 2y","5","L-Abu","(S)-2-aminobutyric acid","","- C4 H9 N O2 -","- C4 H9 N O2 -","- C64 H144 N16 O32 -","16","4","PS5004","Görbitz, Carl Henrik","<small>L</small>-2-Aminobutyric acid: two fully ordered polymorphs with <i>Z</i>' = 4","Acta Crystallographica Section B","2010","66","2","253","259","10.1107/S0108768110005732","","","0.71073","MoKα","","0.05","0.044","","","0.1165","0.1195","","","","","","1.054","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2200371","10.3759","0.0003","9.7074","0.0003","10.84","0.0003","90","","92.432","0.001","90","","1090.85","0.06","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","Tetramethylammonium dichlorotriphenylplumbate","","- C22 H27 Cl2 N Pb -","- C22 H27 Cl2 N Pb -","- C44 H54 Cl4 N2 Pb2 -","2","0.5","YA6026","Howie, R. Alan; .; Wardell, James L.","Tetramethylammonium dichlorotriphenylplumbate","Acta Crystallographica Section E","2001","57","6","m256","m258","10.1107/S1600536801008273","","","0.71073","MoKα","","0.032","0.031","","","","0.079","","","","","","1.08","","","","has coordinates,has Fobs","176774","2020-10-21","18:00:00",""
"2224136","15.523","0.002","9.3533","0.0012","21.527","0.004","90","","109.287","0.002","90","","2950.1","0.8","296","2","296","2","","","","","","","","5","I 1 2 1","I 2y","5","","2,4-Dibromo-6-{(<i>E</i>)-[(<i>R</i>)-1-phenylethyl]iminomethyl}phenol","","- C15 H13 Br2 N O -","- C15 H13 Br2 N O -","- C120 H104 Br16 N8 O8 -","8","2","BV2125","Xia, Dong-Guo; Ye, Ya-Fen; Lei, Ke-Wei","2,4-Dibromo-6-{(<i>E</i>)-[(<i>R</i>)-1-phenylethyl]iminomethyl}phenol","Acta Crystallographica Section E","2009","65","12","o3168","","10.1107/S1600536809044638","","","0.71073","MoKα","","0.0705","0.0364","","","0.0727","0.0823","","","","","","0.994","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2232690","21.1662","0.0016","9.8317","0.0007","22.565","0.002","90","","117.163","0.001","90","","4177.9","0.6","296","2","296","2","","","","","","","","4","I 1 2 1","I 2y","5","","2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]- 6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide","","- C18 H28 N4 O6 -","- C18 H28 N4 O6 -","- C144 H224 N32 O48 -","8","2","GK2433","Wu, Xuefen; Chen, Xi; Hou, Yimin","2-Methoxy-<i>N</i>-[(<i>S</i>)-3-methylbutan-2-yl]-6-{[(<i>S</i>)-3-methylbutan-2-yl]amino}-3,5-dinitrobenzamide","Acta Crystallographica Section E","2011","67","12","o3482","","10.1107/S1600536811049749","","","0.71073","MoKα","","0.1005","0.06","","","0.1638","0.1877","","","","","","0.988","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2241563","14.8821","0.0009","5.5847","0.0003","17.2971","0.0014","90","","105.847","0.002","90","","1382.96","0.16","90","","90","","","","","","","","","5","I 1 2 1","I 2y","5","","(+)-Methyl (<i>E</i>)-3-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-amino-5-(hydroxymethyl)-2-trichloromethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate","","- C10 H14 Cl3 N O5 -","- C10 H14 Cl3 N O5 -","- C40 H56 Cl12 N4 O20 -","4","1","IS5442","Oishi, Takeshi; Yasushima, Daichi; Yuasa, Kihiro; Sato, Takaaki; Chida, Noritaka","Crystal structure of (+)-methyl (<i>E</i>)-3-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-amino-5-hydroxymethyl-2-trichloromethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate","Acta Crystallographica Section E","2016","72","3","343","346","10.1107/S2056989016002474","","","0.71073","MoKα","","0.0269","0.0233","","","0.0502","0.0521","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","176680","2020-10-21","18:00:00",""
"2241874","6.1456","0.0003","5.6385","0.0002","28.2561","0.001","90","","94.147","0.002","90","","976.57","0.07","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","1-Carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","","- C18 H23 Br N2 O8 -","- C18 H23 Br N2 O8 -","- C36 H46 Br2 N4 O16 -","2","0.5","","Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah","Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","Acta Crystallographica Section E","2016","72","11","1544","1548","10.1107/S2056989016015425","","","0.71073","MoKα","","0.0329","0.026","","","0.0549","0.0562","","","","","","0.972","","","","has coordinates,has Fobs","187006","2020-10-21","18:00:00",""
"2241898","6.1768","0.0003","5.4349","0.0003","28.7651","0.0016","90","","98.14","0.004","90","","955.92","0.09","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","1-Carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium chloride 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate","","- C18 H23 Cl N2 O8 -","- C18 H23 Cl N2 O8 -","- C36 H46 Cl2 N4 O16 -","2","0.5","SU5331","Kathiravan, Perumal; Balakrishnan, Thangavelu; Venkatesan, Perumal; Ramamurthi, Kandasamy; Percino, María Judith; Thamotharan, Subbiah","Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium chloride 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate: a new polymorph of <small>L</small>-dopa HCl and isotypic with its bromide counterpart","Acta Crystallographica Section E","2016","72","11","1628","1632","10.1107/S2056989016016789","","","0.71073","MoKα","","0.0442","0.0348","","","0.088","0.0936","","","","","","1.049","","","","has coordinates,has Fobs","187563","2020-10-21","18:00:00",""
"2242824","10.8913","0.0005","5.5168","0.0002","17.7908","0.0008","90","","97.014","0.004","90","","1060.96","0.08","300","","300","","","","","","","","","5","I 1 2 1","I 2y","5","Sodium caesium hydrogen citrate","Poly[(μ-hydrogen citrato)caesiumsodium]","","- C6 H6 Cs Na O7 -","- C6 H6 Cs Na O7 -","- C24 H24 Cs4 Na4 O28 -","4","1","VN2138","Cigler, Andrew J.; Kaduk, James A.","Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT comparisons","Acta Crystallographica Section E","2019","75","2","223","227","10.1107/S205698901900063X","powder diffraction","x-ray","0.709319","Kα~1~","","","","","","","","","","2.36","","","","","","","has coordinates","213223","2020-10-21","18:00:00",""
"2242825","10.8918","","5.5166","","17.7909","","90","","97.016","","90","","1060.97","","","","","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C6 H6 Cs Na O7 -","- C6 H6 Cs Na O7 -","- C24 H24 Cs4 Na4 O28 -","4","1","","Cigler, Andrew J.; Kaduk, James A.","Sodium rubidium hydrogen citrate, NaRbHC~6~H~5~O~7~, and sodium caesium hydrogen citrate, NaCsHC~6~H~5~O~7~: crystal structures and DFT comparisons","Acta Crystallographica Section E","2019","75","2","223","227","10.1107/S205698901900063X","","","","","","","","","","","","","","","","","","","","","has coordinates","213223","2020-10-21","18:00:00",""
"2243713","18.9581","0.0014","6.6461","0.0004","22.4043","0.0016","90","","94.163","0.007","90","","2815.4","0.3","150","0.1","150","0.1","","","","","","","","3","I 1 2 1","I 2y","5","Lawinal","(2<i>S</i>)-5,7-Dihydroxy-6-methyl-4-oxo-2-phenylchromane-8-carbaldehyde","","- C17 H14 O5 -","- C17 H14 O5 -","- C136 H112 O40 -","8","2","ZV2003","Suthiphasilp, Virayu; Meesakul, Pornphimol; Richardson, Christopher; Pyne, Stephen G.; Laphookhieo, Surat","Isolation and crystal structure of lawinal","Acta Crystallographica Section E","2021","77","1","75","78","10.1107/S2056989020016540","","x-ray","0.71073","MoKα","","0.0654","0.0526","","","0.1346","0.1435","","","","","","1.017","","","","has coordinates,has Fobs","260148","2020-12-25","05:25:18",""
"2300193","21.1388","0.0003","9.1628","0.0001","24.5916","0.0004","90","","98.1462","0.0008","90","","4715.1","0.11","400","","300","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.048","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300194","21.0262","0.0003","9.1138","0.0001","24.3796","0.0003","90","","98.3396","0.0007","90","","4622.43","0.1","300","","300","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.0388","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300195","20.9107","0.0003","9.0536","0.0002","24.2008","0.0004","90","","98.9412","0.0009","90","","4525.95","0.14","100","","100","","","","","","","","","3","I 1 2 1","I 2y","5","prednisolone succinate","11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate","","- C50 H64 O16 -","- C50 H64 O16 -","- C200 H256 O64 -","4","1","DB5036","Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto","<i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method","Journal of Applied Crystallography","2008","41","2","292","301","10.1107/S0021889808001520","powder diffraction","","1.0014","synchrotron","","","","","","","","","0.0381","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300373","7.44247","0.00011","7.445","0.0001","26.1168","0.0003","90","","125.043","0.0007","90","","1184.78","0.03","80","","","","","","","","","","","3","I 1 2 1","I 2y","5","Sulfuric_acid_octahydrate","","","- H18 O12 S -","- O12 S -","- O48 S4 -","4","1","DB5104","Maynard-Casely, Helen E.; Brand, Helen E. A.; Wallwork, Kia S.","Structure and thermal expansion of sulfuric acid octahydrate","Journal of Applied Crystallography","2012","45","6","1198","1207","10.1107/S0021889812037752","powder diffraction","","0.989536","synchrotron","","","","","","","","","7.462","9.113","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310497","16.834","","10.156","","10.921","","90","","93.13","","90","","1864.33","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","Ca3 (V10 O28) (H2 O)17","","- Ca3 H34 O45 V10 -","- Ca3 O45 V10 -","- Ca6 O90 V20 -","2","0.5","","Swallow, A.G.; Ahmed, F.R.; Barnes, W.H.","The crystal structure of pascoite, Ca3 V10 O28 (H2 O)17","Acta Crystallographica (1,1948-23,1967)","1966","21","","397","405","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2312023","7.66978","0.00018","8.7286","0.00013","23.7524","0.0004","90","","98.7356","0.0016","90","","1571.69","0.05","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","4,6-Dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-\ 2<i>H</i>-pyran-2-yl]sulfanyl}nicotinonitrile","","- C14 H18 N2 O5 S -","- C14 H18 N2 O5 S -","- C56 H72 N8 O20 S4 -","4","1","QM2120","Masoud, Doaa M.; Hammad, Sherif F.; Elgemeie, Galal H.; Jones, Peter G.","Crystal structure of 4,6-dimethyl-2-{[3,4,5-trihy-droxy-6-(hy-droxy-meth-yl)tetra-hydro-2<i>H</i>-pyran-2-yl]sulfan-yl}nicotino-nitrile.","Acta crystallographica. Section E, Crystallographic communications","2017","73","Pt 11","1751","1754","10.1107/S2056989017015213","","","0.71073","MoKα","","0.0256","0.0241","","","0.0621","0.0631","","","","","","1.054","","","","has coordinates,has Fobs","246252","2020-10-21","18:00:00",""
"2312396","40.2744","0.0004","5.0976","0.0005","27.698","0.004","90","","105.729","0.006","90","","5473.5","1","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","Beauveriolide I","(3<i>R</i>,6<i>S</i>,9<i>S</i>,13<i>S</i>)-9-Benzyl-13-[(2<i>S</i>)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone","","- C27 H41 N3 O5 -","- C27 H41 N3 O5 -","- C216 H328 N24 O40 -","8","2","NH3001","Gurung, Kshitij; Šimek, Petr; Jegorov, Jr, Alexandr; Palatinus, Lukáš","Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 3","56","61","10.1107/S2053229624001359","","electron","0.0251","electrons200keV","","0.1423","0.1098","","","0.1153","0.1199","","","","0","0","1.9083","","","","has coordinates","291108","2024-04-05","23:40:47",""
"4020309","22.109","0.001","8.375","0.001","19.32","0.001","90","","103.04","0.01","90","","3485.1","0.5","290","2","290","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C31 H56 O6 Si -","- C31 H56 O6 Si -","- C124 H224 O24 Si4 -","4","1","","Paul R. Blakemore; Cindy C. Browder; Jian Hong; Christopher M. Lincoln; Pavel A. Nagornyy; Lonnie A. Robarge; Duncan J. Wardrop; James D. White","","Journal of Organic Chemistry","2005","70","","5449","5460","10.1021/jo0503862","","","","","","","","","","","","","","","","","","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4021074","13.011","0.006","8.762","0.004","18.586","0.006","90","","94.84","0.04","90","","2111.3","1.5","294","2","294","2","","","","","","","synthesis as described","5","I 1 2 1","I 2y","5","","","","- C23 H25 N O2 S2 -","- C23 H25 N O2 S2 -","- C92 H100 N4 O8 S8 -","4","1","","Amat, Mercedes; Pérez, Maria; Llor, Núria; Escolano, Carmen; Luque, F. Javier; Molins, Elies; Bosch, Joan","Conjugate Additions to Phenylglycinol-Derived Unsaturated δ-Lactams. Enantioselective Synthesis of Uleine Alkaloids","The Journal of Organic Chemistry","2004","69","25","8681","8693","10.1021/jo0487101","","x-ray","0.71073","MoKα","","0.0374","0.0347","","","0.0891","0.0932","","","","","","1.065","","","","has coordinates","219296","2020-10-21","18:00:00",""
"4021686","17.077","0.002","6.1","0.002","20.335","0.003","90","","94.74","0.02","90","","2111.1","0.8","294","2","294","2","","","","","","","synthesis as described","4","I 1 2 1","I 2y","5","","","","- C26 H25 N O2 -","- C26 H25 N O2 -","- C104 H100 N4 O8 -","4","1","","Mercedes Amat; Carmen Escolano; Oscar Lozano; Arantxa Gómez-Esqué; Rosa Griera; Elies Molins; Joan Bosch","Alkylation of Phenylglycinol-Derived Oxazolopiperidone Lactams. Enantioselective Synthesis of β-Substituted Piperidines","Journal of Organic Chemistry","2006","71","","3804","3815","10.1021/jo060157v","","x-ray","0.71073","MoKα","","0.0789","0.0477","","","0.1137","0.1318","","","","","","1.054","","","","has coordinates,has disorder","178394","2020-10-21","18:00:00",""
"4022573","11.811","0.003","7.5016","0.0009","34.063","0.006","90","","94.85","0.02","90","","3007.2","1","173","","173","1","","","","","","","see text","4","I 1 2 1","I 2y","5","","","","- C25 H46 O6 Si2 -","- C25 H46 O6 Si2 -","- C100 H184 O24 Si8 -","4","1","","Michael Klein; Manfred Zabel; Günther Bernhardt; Burkhard König","Tetrahydroxy 10-Membered Cyclic Enediynes","Journal of Organic Chemistry","2003","68","","9379","9383","10.1021/jo035250n","","","0.71073","MoKα","","0.1614","0.105","","","0.2697","0.3159","","","","","","0.982","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4026552","8.7606","0.0003","14.0441","0.0005","19.0306","0.0008","90","","102.267","0.001","90","","2287.97","0.15","90","2","90","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C40 H58 Br4 N2 O3 Si2 Zn -","- C40 H58 Br4 N2 O3 Si2 Zn -","- C80 H116 Br8 N4 O6 Si4 Zn2 -","2","0.5","","Kaleb I. Jentzsch; Taewoo Min; Jennifer I. Etcheson; James C. Fettinger; Annaliese K. Franz","Silyl Fluoride Electrophiles for the Enantioselective Synthesis of Silylated Pyrrolidine Catalysts","Journal of Organic Chemistry","2011","76","","7065","7075","10.1021/jo200991q","","","0.71073","MoKα","","0.0248","0.0245","","","0.0633","0.0635","","","","","","1.029","","","","has coordinates","178444","2020-10-21","18:00:00",""
"4029512","15.9947","0.0008","6.2325","0.0002","21.7799","0.0008","90","","99.498","0.004","90","","2141.41","0.15","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C24 H40 O3 -","- C24 H40 O3 -","- C96 H160 O12 -","4","1","","Mydock-McGrane, Laurel; Rath, Nigam P.; Covey, Douglas F.","Synthesis of a Smoothened Cholesterol: 18,19-Di-nor-cholesterol.","The Journal of organic chemistry","2014","79","12","5636","5643","10.1021/jo500813n","","","0.71073","MoKα","","0.0469","0.0375","","","0.0834","0.0883","","","","","","1.033","","","","has coordinates","178474","2020-10-21","18:00:00",""
"4031373","12.921","","7.423","","12.921","","90","","90.1","","90","","1239.29","","","","","","","","","","","","","3","I 1 2 1","I 2y","5","","Sb2 Cl6.5 F3.5","","- Cl6.5 F3.5 Sb2 -","- Cl6.5 F3.5 Sb2 -","- Cl26 F14 Sb8 -","4","1","","Ballard, J.G.; Slim, D.R.; Birchall, T.","X-ray crystal structure of tetra-antimony(V) tridecachloride heptachloride, (Sb2 Cl6.5 F3.5)2","Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-)","1979","1979","","62","65","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4031472","9.244","","8.998","","9.241","","90","","92.53","","90","","767.894","","","","","","","","","","","","","6","I 1 2 1","I 2y","5","","K4 (Re (C N)7) (H2 O)2","","- C7 H4 K4 N7 O2 Re -","- C7 K4 N7 O2 Re -","- C14 K8 N14 O4 Re2 -","2","0.5","","Manoli, J.M.; Potvin, C.; Bregeault, J.M.; Griffith, W.P.","Crystal structure of potassium heptacyanorhenate(III) dihydrate","Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-)","1980","1980","","192","195","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4034572","28.4549","0.0014","6.8073","0.0003","70.292","0.003","90","","96.374","0.004","90","","13531.5","1.1","100","0.1","100","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C46 H63 O8 -","- C46 H63 O8 -","- C552 H756 O96 -","12","3","","Gao, Suyu; Wang, Dun; Chai, Hao; Xu, Jiamin; Li, Tianyu; Niu, Yingxue; Chen, Xinxin; Qiu, Feng; Li, Yang; Li, Hua; Chen, Lixia","Unusual <i>ent</i>-Labdane Diterpenoid Dimers and their Selective Activation of TRPV Channels.","The Journal of organic chemistry","2019","84","21","13595","13603","10.1021/acs.joc.9b01864","","x-ray","1.54184","CuKα","","0.0939","0.0786","","","0.2114","0.2289","","","","","","1.066","","","","has coordinates","223060","2020-10-21","18:00:00",""
"4034715","23.3389","0.0003","15.1799","0.0002","42.3532","0.0006","90","","102.714","0.002","90","","14637.1","0.4","298.3","1","298.3","1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C22 H31 N5 O3 Si -","- C21.5 H28.5 N5 O3 Si -","- C344 H456 N80 O48 Si16 -","16","4","","Qin, Tao; Li, Jian-Ping; Xie, Ming-Sheng; Qu, Gui-Rong; Guo, Hai-Ming","Synthesis of Chiral Acyclic Nucleosides by Sharpless Asymmetric Dihydroxylation: Access to Cidofovir and Buciclovir.","The Journal of organic chemistry","2018","83","24","15512","15523","10.1021/acs.joc.8b02442","","x-ray","1.54184","CuKα","","0.1005","0.0872","","","0.275","0.3009","","","","","","1.004","","","","has coordinates","226244","2020-10-21","18:00:00",""
"4036133","13.0908","0.0002","6.7839","0.0001","20.8733","0.0004","90","","95.182","0.002","90","","1846.11","0.05","173","2","173","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C20 H20 F N3 O5 -","- C20 H20 F N3 O5 -","- C80 H80 F4 N12 O20 -","4","1","","Medvecky, Michal; Istrate, Alena; Leumann, Christian J.","Synthesis and properties of 6'-fluoro-tricyclo-DNA.","The Journal of organic chemistry","2015","80","7","3556","3565","10.1021/acs.joc.5b00184","","","0.71073","MoKα","","0.0506","0.0405","","","0.0845","0.0913","","","","","","1.033","","","","has coordinates","234288","2020-10-21","18:00:00",""
"4036375","9.4054","0.0001","10.8382","0.0002","28.0924","0.0004","90","","97.196","0.001","90","","2841.12","0.07","240","2","240","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C63 H68 Cl2 Fe2 N2 O4 -","- C62 H66 Fe2 N2 O4 -","- C124 H132 Fe4 N4 O8 -","2","0.5","","Nottingham, Chris; Benson, Robert; Müller-Bunz, Helge; Guiry, Patrick J.","Synthesis of Ferrocene Oxazoline N,O ligands and Their Application in Asymmetric Ethyl- and Phenylzinc Additions to Aldehydes.","The Journal of organic chemistry","2015","80","20","10163","10176","10.1021/acs.joc.5b01766","","","0.71073","MoKα","","0.0358","0.0327","","","0.0938","0.0962","","","","","","1.126","","","","has coordinates","234620","2020-10-21","18:00:00",""
"4037529","13.5394","0.0007","5.6134","0.0002","19.1987","0.001","90","","107.79","0.006","90","","1389.37","0.12","293","2","","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C18 H16 O2 -","- C18 H16 O2 -","- C72 H64 O8 -","4","1","","Miao, Maozhong; Luo, Yi; Xu, Huaping; Jin, Mengchao; Chen, Zhengkai; Xu, Jianfeng; Ren, Hongjun","Strain-Promoted Nitration of 3-Cyclopropylideneprop-2-en-1-ones and the Application for the Synthesis of Pyrroles.","The Journal of organic chemistry","2017","82","23","12224","12237","10.1021/acs.joc.7b02087","","x-ray","1.54184","CuKα","","0.0392","0.0371","","","0.1011","0.104","","","","","","1.0305","","","","has coordinates","236282","2020-10-21","18:00:00",""
"4039027","12.8992","0.0004","6.1645","0.0002","35.2338","0.0011","90","","100.471","0.002","90","","2755.03","0.15","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","","tert-Butyl (S)-2-((S)-hydroxy((1R,2R)-2-((S)-2-((S)-hydroxy- ((1R,2R)-2-(methoxycarbonyl)cyclopentyl)methyl)pyrrolidine-1- carbonyl)cyclopentyl)methyl)pyrrolidine-1-carboxylate","","- C28 H46 N2 O7 -","- C28 H46 N2 O7 -","- C112 H184 N8 O28 -","4","1","","Garsi, Jean-Baptiste; Aguiar, Pedro M.; Berger, Gilles; Maris, Thierry; Hanessian, Stephen","Pseudodiproline (Pro-Cyp) Oligomers Fold into Helical Polyproline Type secondary structures","Journal of Organic Chemistry","2024","89","","4283","4293","10.1021/acs.joc.3c02840","","x-ray","1.54178","CuKα","","0.036","0.0328","","","0.0808","0.0831","","","","","","1.031","","","","has coordinates,has Fobs","291189","2024-04-11","20:20:01",""
"4061708","12.3895","0.001","10.1181","0.0006","13.7513","0.0012","90","","90.954","0.007","90","","1723.6","0.2","140","2","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C44 H32 O2 P2 -","- C44 H32 O2 P2 -","- C88 H64 O4 P4 -","2","0.5","","Dyson, Paul J.; Geldbach, Tilmann J.; Chaplin, Adrian B.; Hänni, Kevin D.; Scopelliti, Rosario","","Organometallics","2005","","","","","10.1021/om050568m","","","","","","","","","","","","","","","","","","","","","has coordinates","178514","2020-10-21","18:00:00",""
"4065139","16.368","0.005","12.22","0.002","17.633","0.007","90","","97.446","0.004","90","","3497.2","1.8","93","2","93","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C74 H96 N4 O2.5 Pd2 -","- C74 H92 N4 O2.5 Pd2 -","- C148 H184 N8 O5 Pd4 -","2","0.5","","Egbert, Jonathan D.; Chartoire, Anthony; Slawin, Alexandra M. Z.; Nolan, Steven P.","Synthesis, Characterization, and Reactivity of N-Heterocyclic Carbene Palladium(II) Hydroxide Dimers","Organometallics","2011","30","17","4494","","10.1021/om200579h","","","0.71073","MoKα","","0.059","0.0481","","","0.1036","0.1151","","","","","","1.093","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4071401","16.3029","0.0003","11.3714","0.0003","20.1949","0.0004","90","","112.352","0.002","90","","3462.57","0.14","123","","123","1","","","","","","","see text","6","I 1 2 1","I 2y","5","","","","- C37 H35 Cl2 I P2 Ru -","- C43.188 H33 I P2 Ru -","- C172.752 H132 I4 P8 Ru4 -","4","1","","Brunner, Henri; Muschiol, Manfred; Tsuno, Takashi; Takahashi, Takemoto; Zabel, Manfred","Pyramidal Stability of Chiral-at-Metal Half-Sandwich 16-Electron Fragments [CpRu(P−P′)]","Organometallics","2008","27","14","3514","","10.1021/om800148r","","x-ray","0.71073","MoKα","","0.0427","0.0316","","","0.0653","0.0674","","","","","","0.976","","","","has coordinates","178603","2020-10-21","18:00:00",""
"4088883","21.7416","0.0007","11.489","0.0002","43.5432","0.0014","90","","104.408","0.002","90","","10534.5","0.5","200","","200","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C51.5 H79 Lu N4 Si2 -","- C51.5 H79 Lu N4 Si2 -","- C412 H632 Lu8 N32 Si16 -","8","2","","Brunner, Tobias S.; Benndorf, Paul; Gamer, Michael T.; Knöfel, Nicolai; Gugau, Katharina; Roesky, Peter W.","Enantiopure Amidinate Complexes of the Rare-Earth Elements","Organometallics","2016","35","20","3474","","10.1021/acs.organomet.6b00523","","","0.71073","MoKα","","0.0692","0.0356","","","0.0597","0.0673","","","","","","0.874","","","","has coordinates,has disorder","237868","2020-10-21","18:00:00",""
"4107082","26.725","0.004","10.8721","0.0018","26.968","0.005","90","","91.165","0.002","90","","7834","2","100","2","100.15","","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C42.75 H36.5 Cl3.5 N O3 Os P2 -","- C42.75 H35 Cl3.5 N O3 Os P2 -","- C342 H280 Cl28 N8 O24 Os8 P16 -","8","2","","Wai Yiu Hung; Bin Liu; Wangge Shou; Ting Bin Wen; Chuan Shi; Herman H.-Y. Sung; Ian D. Williams; Zhenyang Lin; Guochen Jia","Electrophilic Substitution Reactions of Metallabenzynes","Journal of the American Chemical Society","2011","133","","18350","18360","10.1021/ja207315h","","","0.71073","MOKα","","0.0568","0.0496","","","0.1128","0.116","","","","","","1.036","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4110460","15.64","0.005","9.128","0.003","17.615","0.006","90","","97.83","0.02","90","","2491.3","1.4","293.1","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H36 N2 O3 -","- C30 H36 N2 O3 -","- C120 H144 N8 O12 -","4","1","","Shunji Aoki; Yasuo Watanabe; Mami Sanagawa; Andi Setiawan; Naoyuki Kotoku; Motomasa Kobayashi","Cortistatins A, B, C, and D, Anti-angiogenic Steroidal Alkaloids, from the Marine Sponge Corticium simplex","Journal of the American Chemical Society","2006","128","","3148","3149","10.1021/ja057404h","","","1.5419","CuK\/Ya","","","0.058","","","","0.16","","","","","","1.006","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4113818","25.8992","0.001","25.3671","0.001","38.125","0.002","90","","92.409","0.001","90","","25025.5","1.9","193","2","193","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C162 H324 K9 Mo3 N18 O54 Sb24 -","- C162 H324 K9 Mo3 N18 O54 Sb24 -","- C648 H1296 K36 Mo12 N72 O216 Sb96 -","4","1","","Banu Kesanli; James Fettinger; Bryan Eichhorn","Controlled Aggregation of ME8n- Binary Anions (M = Cr, Mo; E = As, Sb) into One-Dimensional Arrays: Structures, Magnetism and Spectroscopy","Journal of the American Chemical Society","2003","125","","7367","7376","10.1021/ja034207e","","","0.71073","MoKα","","0.0951","0.0548","","","0.1285","0.1443","","","","","","0.987","","","","has coordinates,has disorder","178909","2020-10-21","18:00:00",""
"4115007","22.133","0.003","8.1435","0.0012","22.136","0.003","90","","107.488","0.003","90","","3805.4","0.9","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","Indene 3c","","","- C22 H12 F8 N2 -","- C22 H12 F8 N2 -","- C176 H96 F64 N16 -","8","2","","Igor V. Alabugin; Serguei V. Kovalenko","C1-C5 Photochemical Cyclization of Enediynes","Journal of the American Chemical Society","2002","124","","9052","9053","10.1021/ja026630d","","","0.71073","MoKα","","0.097","0.0551","","","0.1134","0.1314","","","","","","0.917","","","","has coordinates","178921","2020-10-21","18:00:00",""
"4117208","29.999","0.016","13.163","0.009","30.994","0.025","90","","108.83","0.04","90","","11584","14","150","0.2","150","0.2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C153.12 H214.32 Cl4 N4 Na6 Ni16 O97.04 -","- C153.12 H212.32 Cl4 N4 Na6 Ni16 O97.6 -","- C306.24 H424.64 Cl8 N8 Na12 Ni32 O195.2 -","2","0.5","","Brechin, Euan K.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.","Four Cubes and An Octahedron: A Nickel-Sodium Supracage Assembly","Journal of the American Chemical Society","1996","118","45","11293","11294","10.1021/ja962356+","","","1.54184","CuKα","","0.1617","0.0917","","0.3282","0.2267","","","","1.039","1.093","1.093","","","","","has coordinates,has disorder","270164","2021-10-29","12:11:40",""
"4117625","16.9929","0.0009","7.3879","0.0004","17.139","0.0009","90","","95.18","0.003","90","","2142.9","0.2","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C25 H30 O6 -","- C25 H30 O6 -","- C100 H120 O24 -","4","1","","Hsien-Chun Lo; Ruth Entwistle; Chun-Jun Guo; Manmeet Ahuja; Edyta Szewczyk; Jui-Hsiang Hung; Yi-Ming Chiang; Berl R. Oakley; Clay C. C. Wang","Two Separate Gene Clusters Encode the Biosynthetic Pathway for the Meroterpenoids Austinol and Dehydroaustinol in Aspergillus nidulans","Journal of the American Chemical Society","2012","134","","4709","4720","10.1021/ja209809t","","","0.71073","MoKα","","0.0407","0.0361","","","0.0561","0.0565","","","","","","1.977","","","","has coordinates","211332","2020-10-21","18:00:00",""
"4117976","24.3724","0.0003","5.7222","0.0001","24.8875","0.0004","90","","104.722","0.002","90","","3356.96","0.09","120","2","120","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C20 H18 F3 N O -","- C20 H18 F3 N O -","- C160 H144 F24 N8 O8 -","8","2","","Aakarsh Saxena; Bonnie Choi; Hon Wai Lam","Enantioselective Copper-Catalyzed Reductive Coupling of Alkenylazaarenes with Ketones","Journal of the American Chemical Society","2012","134","","8428","8431","10.1021/ja3036916","","","1.54178","CuKα","","0.0393","0.0387","","","0.1053","0.1061","","","","","","1.064","","","","has coordinates,has disorder","178950","2020-10-21","18:00:00",""
"4118232","25.396","0.006","7.751","0.002","27.382","0.007","90","","111.766","0.004","90","","5006","2","153","2","153","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C31 H27 Br N2 O -","- C31 H27 Br N2 O -","- C248 H216 Br8 N16 O8 -","8","2","","Daniel H. Paull; Chao Fang; James R. Donald; Andrew D. Pansick; Stephen F. Martin","Bifunctional Catalyst Promotes Highly Enantioselective Bromolactonizations To Generate Stereogenic C-Br Bonds","Journal of the American Chemical Society","2012","134","","11128","11131","10.1021/ja305117m","","","0.71075","MoKα","","0.1465","0.0813","","","0.1653","0.1966","","","","","","0.995","","","","has coordinates","178953","2020-10-21","18:00:00",""
"4119060","25.919","0.004","11.0585","0.0018","26.886","0.004","90","","115.146","0.012","90","","6976","2","153","2","153","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C76 H67 O14 P3 Ru -","- C76 H67 O14 P3 Ru -","- C304 H268 O56 P12 Ru4 -","4","1","","Emma L. McInturff; Eiji Yamaguchi; Michael J. Krische","Chiral-Anion-Dependent Inversion of Diastereo- and Enantioselectivity in Carbonyl Crotylation via Ruthenium-Catalyzed Butadiene Hydrohydroxyalkylation","Journal of the American Chemical Society","2012","134","","20628","20631","10.1021/ja311208a","","","0.71075","MoKα","","0.1357","0.0757","","","0.1487","0.179","","","","","","1.018","","","","has coordinates,has disorder","178961","2020-10-21","18:00:00",""
"4120224","14.7885","0.0018","15.481","0.002","14.806","0.002","90","","98.104","0.011","90","","3355.8","0.8","153","2","153","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C35 H52 N4 O4 -","- C35 H52 N4 O4 -","- C140 H208 N16 O16 -","4","1","","Zhiguo Bian; Christopher C. Marvin; Stephen F. Martin","Enantioselective Total Synthesis of (-)-Citrinadin A and Revision of Its Stereochemical Structure","Journal of the American Chemical Society","2013","135","","10886","10889","10.1021/ja405547f","","","0.71075","MoKα","","0.0462","0.0428","","","0.1099","0.1123","","","","","","1.07","","","","has coordinates","178979","2020-10-21","18:00:00",""
"4122385","17.0006","0.0002","20.7788","0.0003","43.9704","0.0007","90","","90.9576","0.0014","90","","15530.5","0.4","123","0.1","123","0.1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C276 H212 B6 Cu3 F24 N22 O26 -","- C276 H212 B6 Cu3 F24 N22 O26 -","- C552 H424 B12 Cu6 F48 N44 O52 -","2","0.5","","Gütz, Christoph; Hovorka, Rainer; Struch, Niklas; Bunzen, Jens; Meyer-Eppler, Georg; Qu, Zheng-Wang; Grimme, Stefan; Topić, Filip; Rissanen, Kari; Cetina, Mario; Engeser, Marianne; Lützen, Arne","Enantiomerically Pure Trinuclear Helicates via Diastereoselective Self-Assembly and Characterization of Their Redox Chemistry.","Journal of the American Chemical Society","2014","136","33","11830","11838","10.1021/ja506327c","","","1.54184","CuKα","","0.0992","0.0855","","","0.2383","0.265","","","","","","1.069","","","","has coordinates,has disorder","179025","2020-10-21","18:00:00",""
"4122701","14.7885","0.0018","15.481","0.002","14.806","0.002","90","","98.104","0.011","90","","3355.8","0.8","153","2","153","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C35 H52 N4 O4 -","- C35 H52 N4 O4 -","- C140 H208 N16 O16 -","4","1","","Bian, Zhiguo; Marvin, Christopher C.; Pettersson, Martin; Martin, Stephen F.","Enantioselective Total Syntheses of Citrinadins A and B. Stereochemical Revision of Their Assigned Structures.","Journal of the American Chemical Society","2014","136","40","14184","","10.1021/ja5074646","","","0.71075","MoKα","","0.0462","0.0428","","","0.1099","0.1123","","","","","","1.07","","","","has coordinates","179029","2020-10-21","18:00:00",""
"4123764","19.2746","0.0009","7.6362","0.0002","20.2859","0.0006","90","","101.507","0.001","90","","2925.76","0.18","100","1","100","1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C16 H20 Cl N O -","- C16 H20 Cl N O -","- C128 H160 Cl8 N8 O8 -","8","2","","Zou, Yike; Melvin, Jason E.; Gonzales, Stephen S.; Spafford, Matthew J.; Smith, 3rd, Amos B","Total Synthesis of (-)-Nodulisporic Acid D.","Journal of the American Chemical Society","2015","137","22","7095","7098","10.1021/jacs.5b04728","","","0.71073","MoKα","","0.0288","0.0269","","","0.071","0.0723","","","","","","1.043","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4128370","17.9455","0.0006","4.9568","0.0001","19.3568","0.0007","90","","112.704","0.004","90","","1588.41","0.1","100.01","0.12","100.01","0.12","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C19 H19 Br O2 -","- C19 H19 Br O2 -","- C76 H76 Br4 O8 -","4","1","","Holt, Connor; Alachouzos, Georgios; Frontier, Alison J.","Leveraging the Halo-Nazarov Cyclization for the Chemodivergent Assembly of Functionalized Haloindenes and Indanones.","Journal of the American Chemical Society","2019","141","13","5461","5469","10.1021/jacs.9b00198","","x-ray","1.54184","CuKα","","0.0556","0.0541","","","0.1409","0.1428","","","","","","1.082","","","","has coordinates","221493","2020-10-21","18:00:00",""
"4130035","22.756","0.003","5.9048","0.0008","27.03","0.003","90","","95.999","0.009","90","","3612.1","0.8","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","ZO-1-21","","","- C21 H20 Br N O2 -","- C21 H20 Br N O2 -","- C168 H160 Br8 N8 O16 -","8","2","","Liu, Chun; Oblak, E. Zachary; Vander Wal, Mark N.; Dilger, Andrew K.; Almstead, Danielle K.; MacMillan, David W. C.","Oxy-Allyl Cation Catalysis: An Enantioselective Electrophilic Activation Mode.","Journal of the American Chemical Society","2016","138","7","2134","2137","10.1021/jacs.5b13041","","","0.71073","MoKα","","0.0562","0.0338","","","0.0634","0.0666","","","","","","0.867","","","","has coordinates","240628","2020-10-21","18:00:00",""
"4130435","17.3093","0.0004","6.24868","0.00015","29.0192","0.0008","90","","102.724","0.003","90","","3061.65","0.14","100","0.11","100","0.11","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C34 H34 Br2 N2 O3 -","- C34 H34 Br2 N2 O3 -","- C136 H136 Br8 N8 O12 -","4","1","","Poulsen, Pernille H.; Vergura, Stefania; Monleón, Alicia; Jørgensen, Danny Kaare Bech; Jørgensen, Karl Anker","Controlling Asymmetric Remote and Cascade 1,3-Dipolar Cycloaddition Reactions by Organocatalysis.","Journal of the American Chemical Society","2016","138","20","6412","6415","10.1021/jacs.6b03546","","x-ray","0.71073","MoKα","","0.0545","0.0456","","","0.1141","0.1217","","","","","","1.054","","","","has coordinates","240868","2020-10-21","18:00:00",""
"4130517","9.4271","0.0001","6.00798","0.00004","29.03","0.0002","90","","93.1504","0.0008","90","","1641.71","0.02","120","2","120","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C22 H20 O2 -","- C22 H20 O2 -","- C88 H80 O8 -","4","1","","Clarke, Christopher; Incerti-Pradillos, Celia A; Lam, Hon Wai","Enantioselective Nickel-Catalyzed anti-Carbometallative Cyclizations of Alkynyl Electrophiles Enabled by Reversible Alkenylnickel E/Z Isomerization.","Journal of the American Chemical Society","2016","138","26","8068","8071","10.1021/jacs.6b04206","","x-ray","1.54184","CuKα","","0.027","0.027","","","0.0692","0.0692","","","","","","1.079","","","","has coordinates","240924","2020-10-21","18:00:00",""
"4130759","18.49","0.03","6.052","0.007","19.25","0.03","90","","118.64","0.03","90","","1891","5","123","","123","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C26 H22 S -","- C26 H22 S -","- C104 H88 S4 -","4","1","","Meng, Lingkui; Fujikawa, Takao; Kuwayama, Motonobu; Segawa, Yasutomo; Itami, Kenichiro","Thiophene-Fused π-Systems from Diarylacetylenes and Elemental Sulfur.","Journal of the American Chemical Society","2016","138","32","10351","10355","10.1021/jacs.6b06486","","","0.71075","MoKα","","0.1901","0.0804","","","0.1847","0.2849","","","","","","1.057","","","","has coordinates,has disorder","241127","2020-10-21","18:00:00",""
"4131298","33.36","0.03","5.857","0.004","34.01","0.04","90","","90.95","0.012","90","","6644","11","123","2","123","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C26.67 H30.67 O1.33 -","- C26.6667 H32 O1.33333 -","- C320 H384 O16 -","12","3","","Guo, Yi-An; Liang, Tao; Kim, Seung Wook; Xiao, Hongde; Krische, Michael J.","Nickel-Catalyzed Cross-Coupling of Vinyl Dioxanones to Form Enantiomerically Enriched Cyclopropanes.","Journal of the American Chemical Society","2017","139","20","6847","6850","10.1021/jacs.7b03371","","","0.71073","MoKα","","0.3306","0.1585","","","0.3806","0.4515","","","","","","1.021","","","","has coordinates","241530","2020-10-21","18:00:00",""
"4132450","19.2746","0.0009","7.6362","0.0002","20.2859","0.0006","90","","101.507","0.001","90","","2925.76","0.18","100","1","100","1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C16 H20 Cl N O -","- C16 H20 Cl N O -","- C128 H160 Cl8 N8 O8 -","8","2","","Zou, Yike; Li, Xiangqin; Yang, Yun; Berritt, Simon; Melvin, Jason; Gonzales, Stephen; Spafford, Matthew; Smith, 3rd, Amos B","Total Synthesis of (-)-Nodulisporic Acids D, C, and B: Evolution of a Unified Synthetic Strategy.","Journal of the American Chemical Society","2018","140","30","9502","9511","10.1021/jacs.8b04053","","","0.71073","MoKα","","0.0288","0.0269","","","0.071","0.0723","","","","","","1.043","","","","has coordinates","242432","2020-10-21","18:00:00",""
"4134173","14.0151","0.0005","6.2442","0.0002","24.7473","0.0008","90","","101.462","0.004","90","","2122.52","0.13","150","2","150","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C14 H12 S -","- C14 H12 S -","- C112 H96 S8 -","8","2","","Patel, Harshal D.; Tran, Thanh-Huyen; Sumby, Christopher J.; Pašteka, Lukáš F; Fallon, Thomas","Boronate Ester Bullvalenes.","Journal of the American Chemical Society","2020","142","8","3680","3685","10.1021/jacs.9b12930","","x-ray","0.71073","MoKα","","0.0478","0.0397","","","0.0832","0.087","","","","","","1.028","","","","has coordinates,has disorder","248706","2020-10-21","18:00:00",""
"4302109","19.28","0.008","8.913","0.004","20.21","0.009","90","","105.75","0.03","90","","3343","3","298","2","298","2","","","","","","","laboratory","5","I 1 2 1","I 2y","5","","","","- C29 H35 F6 O6 Ru -","- C29 H35 F6 O6 Ru -","- C116 H140 F24 O24 Ru4 -","4","1","","Hisako Sato; Yukie Mori; Yutaka Fukuda; Akihiko Yamagishi","Syntheses and Vibrational Circular Dichroism Spectra of the Complete Series of [Ru((-)- or (+)-tfac)n(acac)3-n] (n= 0 ~ 3, tfac = 3-Trifluoroacetylcamphorato and acac = Acetylacetonato)","Inorganic Chemistry","2009","48","","4354","4361","10.1021/ic801971p","","","0.71073","MoKα","","0.1156","0.1045","","","0.2482","0.2544","","","","","","1.152","","","","has coordinates","179059","2020-10-21","18:00:00",""
"4306485","11.86","0.006","6.16","0.002","12","0.009","90","","96.696","0.006","90","","870.7","0.8","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- B2 Ge3 K2 O10 -","- B2 Ge3 K2 O10 -","- B8 Ge12 K8 O40 -","4","1","","Fang Kong; Hai-Long Jiang; Ting Hu; Jiang-Gao Mao","CsB3GeO7 and K2B2Ge3O10: Explorations of New Second-Order Nonlinear Optical Materials in the Borogermanate Systems","Inorganic Chemistry","2008","47","","10611","10617","10.1021/ic801292p","","","0.71073","MoKα","","0.0243","0.0222","","","0.0577","0.0581","","","","","","1.043","","","","has coordinates","179102","2020-10-21","18:00:00",""
"4309225","34.2588","0.0018","35.9324","0.0019","35.1","0.002","90","","90.239","0.002","90","","43208","4","150","2","150","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C181 H180 Cd17 P2 S30 -","- C181 Cd17 P2 S30 -","- C1448 Cd136 P16 S240 -","8","2","","Marty W. DeGroot; Nicholas J. Taylor; John F. Corrigan","Controlled Synthesis of Ternary II-II'-VI Nanoclusters and the Effects of Metal Ion Distribution on Their Spectral Properties","Inorganic Chemistry","2005","44","","5447","5458","10.1021/ic0481576","","x-ray","0.71073","MoKα","","0.1563","0.1067","","","0.2538","0.2758","","","","","","1.328","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4309286","17.719","0.008","5.663","0.002","19.39","0.012","90","","103.573","0.003","90","","1891.3","1.6","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- Cl3 Cu Nd4 O15 Te5 -","- Cl3 Cu Nd4 O15 Te5 -","- Cl12 Cu4 Nd16 O60 Te20 -","4","1","","Yue-Ling Shen; Jiang-Gao Mao","Syntheses, Crystal Structures, and Properties of Six New Lanthanide(III) Transition Metal Tellurium(IV) Oxyhalides with Three Types of Structures","Inorganic Chemistry","2005","44","","5328","5335","10.1021/ic050420v","","","0.71073","MoKα","","0.0364","0.0304","","","0.055","0.0576","","","","","","1.003","","","","has coordinates","179130","2020-10-21","18:00:00",""
"4311145","18.3225","0.001","6.2068","0.0003","20.3289","0.0011","90","","94.787","0.001","90","","2303.8","0.2","296","0.2","296","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C10 H22 Cl6 N2 O5 Sn2 -","- C10 H16 Cl6 N2 O5 Sn2 -","- C40 H64 Cl24 N8 O20 Sn8 -","4","1","","Yong-Hua Li; Zhi-Rong Qu; Hong Zhao; Qiong Ye; Li-Xin Xing; Xi-Sen Wang; Ren-Gen Xiong; Xiao-Zeng You","A Novel TGS-like Inorganic-Organic Hybrid and a Preliminary Investigation of Its Possible Ferroelectric Behavior","Inorganic Chemistry","2004","43","","3768","3770","10.1021/ic034672c","","","0.71073","MoKα","","0.0304","0.0292","","","0.0899","0.0913","","","","","","0.749","","","","has coordinates","179150","2020-10-21","18:00:00",""
"4311153","26.0588","0.0009","25.3583","0.0008","38.0508","0.0017","90","","92.365","0.001","90","","25122.8","1.6","193","2","193","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C162 H324 K9 N18 Nb3 O54 Sb24 -","- C162 H324 K9 N18 Nb3 O54 Sb24 -","- C648 H1296 K36 N72 Nb12 O216 Sb96 -","4","1","","Banu Kesanli; James Fettinger; Brian Scott; Bryan Eichhorn","Gas Phase, Solution, and Solid State Alkali Ion Binding by the [NbE8]3- (E = As, Sb) Complexes: Synthesis, Structure, and Spectroscopy","Inorganic Chemistry","2004","43","","3840","3846","10.1021/ic035397x","","","0.71073","MoKα","","0.1286","0.094","","","0.2561","0.2918","","","","","","2.003","","","","has coordinates,has disorder","179150","2020-10-21","18:00:00",""
"4314162","10.1547","0.0007","16.5497","0.0011","10.3205","0.0009","90","","109.82","0.003","90","","1631.7","0.2","200","0.1","200","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C21 H27 Cl Fe3 N3 O20 -","- C20 H26 Cl Fe3 N3 O20.76 -","- C40 H52 Cl2 Fe6 N6 O41.52 -","2","0.5","","Wendy Hibbs; Petra J. van Koningsbruggen; Atta M. Arif; William W. Shum; Joel S. Miller","One- and Two-Step Spin-Crossover Behavior of [FeII(isoxazole)6]2+ and the Structure and Magnetic Properties of Triangular [FeIII3O(OAc)6(isoxazole)3][ClO4]","Inorganic Chemistry","2003","42","","5645","5653","10.1021/ic034226p","","","0.71073","MoKα","","0.0512","0.0405","","","0.1006","0.1066","","","","","","1.028","","","","has coordinates","179211","2020-10-21","18:00:00",""
"4315504","8.356","0.005","7.7609","0.0018","11.166","0.004","90","","90.09","0.03","90","","724.1","0.5","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- H4 I4 K2 Mn O14 -","- H4 I4 K2 Mn O14 -","- H8 I8 K4 Mn2 O28 -","2","0.5","","Pei-Xin Li; Chun-Li Hu; Xiang Xu; Rui-Yao Wang; Chuan-Fu Sun; Jiang-Gao Mao","Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII-IV-O Systems","Inorganic Chemistry","2010","49","","4599","4605","10.1021/ic100234e","","","0.71073","MoKα","","0.014","0.0139","","","0.0313","0.0314","","","","","","1.02","","","","has coordinates","179235","2020-10-21","18:00:00",""
"4315505","8.285","0.007","7.738","0.003","11.043","0.006","90","","90.06","0.05","90","","708","0.8","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- Co H4 I4 K2 O14 -","- Co H4 I4 K2 O14 -","- Co2 H8 I8 K4 O28 -","2","0.5","","Pei-Xin Li; Chun-Li Hu; Xiang Xu; Rui-Yao Wang; Chuan-Fu Sun; Jiang-Gao Mao","Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII-IV-O Systems","Inorganic Chemistry","2010","49","","4599","4605","10.1021/ic100234e","","","0.71073","MoKα","","0.0367","0.0355","","","0.0722","0.0736","","","","","","1.077","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4315506","8.289","0.004","7.733","0.008","11.08","0.012","90","","90.12","0.03","90","","710.2","1.1","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- H4 I4 K2 O14 Zn -","- H4 I4 K2 O14 Zn -","- H8 I8 K4 O28 Zn2 -","2","0.5","","Pei-Xin Li; Chun-Li Hu; Xiang Xu; Rui-Yao Wang; Chuan-Fu Sun; Jiang-Gao Mao","Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII-IV-O Systems","Inorganic Chemistry","2010","49","","4599","4605","10.1021/ic100234e","","","0.71073","MoKα","","0.02","0.02","","","0.0453","0.0453","","","","","","1.066","","","","has coordinates","179235","2020-10-21","18:00:00",""
"4315507","8.305","0.009","7.76","0.008","11.101","0.012","90","","90.009","0.018","90","","715.4","1.3","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- H4 I4 K2 Mg O14 -","- H4 I4 K2 Mg O14 -","- H8 I8 K4 Mg2 O28 -","2","0.5","","Pei-Xin Li; Chun-Li Hu; Xiang Xu; Rui-Yao Wang; Chuan-Fu Sun; Jiang-Gao Mao","Explorations of New Second-Order Nonlinear Optical Materials in the KI-MII-IV-O Systems","Inorganic Chemistry","2010","49","","4599","4605","10.1021/ic100234e","","","0.71073","MoKα","","0.0699","0.0676","","","0.176","0.1803","","","","","","1.056","","","","has coordinates","179235","2020-10-21","18:00:00",""
"4318950","15.349","0.003","9.686","0.002","18.658","0.004","90","","102.74","0.03","90","","2705.6","1","293","2","293","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C14.5 H24 Br4 N6 O7.5 Re2 -","- C14.5 H24 Br4 N6 O7.5 Re2 -","- C58 H96 Br16 N24 O30 Re8 -","4","1","","Christian Tessier; Fernande D. Rochon; André L. Beauchamp","Oxorhenium(V) Complexes with the Non-Sulfur-Containing Amino Acid Histidine","Inorganic Chemistry","2002","41","","6527","6536","10.1021/ic025809m","","","0.71073","MoKα","","0.0954","0.0489","","","0.094","0.1101","","","","","","0.994","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4321397","9.5857","0.0002","5.9399","0.0001","8.9759","0.0002","90","","90.409","0.001","90","","511.058","0.018","173","2","173","2","","","","","","","D. Columbo / Prof. W. Gladfelter","3","I 1 2 1","I 2y","5","2a","Nitronium Tetranitratogallate","","- Ga N5 O14 -","- Ga N5 O14 -","- Ga2 N10 O28 -","2","0.5","","Daniel G. Colombo; Victor G. Young,; Wayne L. Gladfelter","Crystal Structures of Nitronium Tetranitratogallate and Its Reversible Solid-State Phase Transition Mediated by Nonmerohedral Twinning","Inorganic Chemistry","2000","39","","4621","4624","10.1021/ic0002418","","","0.71073","MoKα","","0.0385","0.0384","","0.0992","","0.099","","","1.021","","","1.02","","","","has coordinates","179316","2020-10-21","18:00:00",""
"4321398","9.5898","0.0002","5.9376","0.0001","8.9784","0.0001","90","","90.42","0.001","90","","511.22","0.015","173","2","173","2","","","","","","","D. Columbo / Prof. W. Gladfelter","3","I 1 2 1","I 2y","5","2b","Nitronium Tetranitratogallate","","- Ga N5 O14 -","- Ga N5 O14 -","- Ga2 N10 O28 -","2","0.5","","Daniel G. Colombo; Victor G. Young,; Wayne L. Gladfelter","Crystal Structures of Nitronium Tetranitratogallate and Its Reversible Solid-State Phase Transition Mediated by Nonmerohedral Twinning","Inorganic Chemistry","2000","39","","4621","4624","10.1021/ic0002418","","","0.71073","MoKα","","0.0473","0.047","","0.1288","","0.1284","","","1.043","","","1.044","","","","has coordinates","179316","2020-10-21","18:00:00",""
"4322762","15.487","0.002","8.1988","0.0006","20.958","0.003","90","","95.922","0.012","90","","2646.9","0.5","180","2","180","2","","","","","","","synthetic route","4","I 1 2 1","I 2y","5","","","","- C28 H40 N4 O2 -","- C28 H40 N4 O2 -","- C112 H160 N16 O8 -","4","1","","Géraldine Lenoble; Pascal G. Lacroix; Jean-Claude Daran; Santo Di Bella; Keitaro Nakatani","Syntheses, Crystal Structures, and NLO Properties of New Chiral Inorganic Chromophores for Second-Harmonic Generation","Inorganic Chemistry","1998","37","","2158","2165","10.1021/ic970481w","","","0.71073","MoKα","","","0.0438","","","0.049","","","","","1.1","1.1","","","","","has coordinates","211332","2020-10-21","18:00:00",""
"4331196","13.362","0.006","12.353","0.006","15.33","0.008","90","","93.21","0.012","90","","2526","2","100","2","100","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H33 N5 O2 -","- C30 H33 N5 O2 -","- C120 H132 N20 O8 -","4","1","","Désirée C. Sauer; Hubert Wadepohl; Lutz H. Gade","Cobalt Alkyl Complexes of a New Family of Chiral 1,3-Bis(2-pyridylimino)isoindolates and Their Application in Asymmetric Hydrosilylation","Inorganic Chemistry","2012","51","","12948","12958","10.1021/ic3020749","","x-ray","0.71073","MoKα","","0.0518","0.0444","","","0.1117","0.1183","","","","","","1.033","","","","has coordinates","179414","2020-10-21","18:00:00",""
"4331399","16.74","","7.25","","10.62","","90","","90.05","","90","","1288.9","","","","","","","","","","","","","3","I 1 2 1","I 2y","5","","Hg (C N)2 Ag N O3 (H2 O)2","","- Ag Hg O2 -","- Ag Hg O2 -","- Ag6 Hg6 O12 -","6","1.5","","Britton, D.; Mahon, C.","The Crystal Structure of Mercury(II) Cyanide-Silver Nitrate Dihydrate","Inorganic Chemistry","1971","10","","586","589","10.1021/ic50097a028","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4332194","9.9546","0.0014","8.383","0.0011","13.289","0.003","90","","97.437","0.002","90","","1099.6","0.3","319","2","319","2","","","","","","","","6","I 1 2 1","I 2y","5","","Bis(N,N-diethylethylenediamine)copper(II) Perchlorate","","- C6 H16 Cl Cu0.5 N2 O4 -","- C6 H16 Cl Cu0.5 N2 O4 -","- C24 H64 Cl4 Cu2 N8 O16 -","4","1","","Naumov, Panče; Sakurai, Kenji; Asaka, Toru; Belik, Alexei A.; Adachi, Shin-ichi; Takahashi, Junichi; Koshihara, Shin-ya","Structural Basis for the Phase Switching of Bisaminecopper(II) Cations at the Thermal Limits of Lattice Stability","Inorganic Chemistry","2006","45","13","5027","5033","10.1021/ic060110s","","","0.71073","MoKα","","0.1383","0.0821","","","0.1915","0.2176","","","","","","0.81","","","","has coordinates,has disorder","179424","2020-10-21","18:00:00",""
"4336696","3.71128","0.00023","3.68935","0.00024","12.39","0.0008","90","","90.686","0.0005","90","","169.634","0.019","298","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- Al Eu2 N0.1 O3.75 -","- Al Eu2 N0.1 O3.75 -","- Al2 Eu4 N0.2 O7.5 -","2","0.5","","Keitaro Tezuka; Yoshimi Tokuhara; Makoto Wakeshima; Yue Jin Shan; Hideo Imoto; Yukio Hinatsu","Crystal Structures and Properties of Europium Aluminum Oxynitride Eu2AlO3.75N0.1 and Europium Aluminum Oxide EuAl2O4","Inorganic Chemistry","2013","52","","12972","12979","10.1021/ic4013334","powder diffraction","","1.54059","CuKa1","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4343630","9.229","","9.097","","9.341","","90","","92.49","","90","","783.495","","","","","","","","","","","","","6","I 1 2 1","I 2y","5","","K4 (V (C N)7) (H2 O)2","","- C7 H4 K4 N7 O2 V -","- C7 K4 N7 O2 V -","- C14 K8 N14 O4 V2 -","2","0.5","","Levenson, R.A.; Towns, R.L.R.","Crystal and molecular structure of potassium heptacyanovanadate(III) dihydrate","Inorganic Chemistry","1974","13","","105","109","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4349972","14.5931","0.0005","12.2058","0.0005","16.6043","0.0005","90","","95.409","0.003","90","","2944.4","0.18","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","[Cu(NNN-Naph)-OH-Cu(NNN-Naph)](Et4N).DMF","The two naphthalin rings and the Et4N+ cation molecule of this structure was treated as disordered models with occupancies of 55/45, respectively. The occupancy of DMF set to 50% according to its symmetrical location in the model, which offers the other 50% occupancy after using 'grow' command. The distance of 2.37 angstrom between the original half DMF molecule and the other symmetrical half DMF also indicates that these two parts are NOT independent units.","","- C65 H62 Cu2 N8 O6 -","- C65 H62 Cu2 N8 O6 -","- C130 H124 Cu4 N16 O12 -","2","0.5","","Zhang, Xiaofeng; Zhang, Zilong; Xiang, Shiqun; Zhu, Yingzu; Chen, Changneng; Huang, Deguang","Base induced C‒CN bond cleavage at room temperature: a convenient method for the activation of acetonitrile","Inorganic Chemistry Frontiers","2019","6","5","1135","","10.1039/C8QI01258J","","","1.54184","CuKα","","0.0534","0.0527","","","0.1495","0.1517","","","","","","1.069","","","","has coordinates,has disorder","236988","2020-10-21","18:00:00",""
"4509187","20.177","0.0015","15.218","0.001","29.833","0.002","90","","103.466","0.01","90","","8908.5","1.1","120","2","120","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C284 H142 Cl4 N12 S2 Zn2 -","- C284 H142 Cl4 N12 S2 Zn2 -","- C568 H284 Cl8 N24 S4 Zn4 -","2","0.5","","Konarev, Dmitri V.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Design of Molecular and Ionic Complexes of Fullerene C60with Metal(II) Octaethylporphyrins, MIIOEP (M = Zn, Co, Fe, and Mn) Containing Coordination M−N(ligand) and M−C(C60−) Bonds","Crystal Growth & Design","2009","9","2","1170","","10.1021/cg8010184","","","0.71073","MoKα","","0.0846","0.0801","","","0.211","0.2158","","","","","","1.034","","","","has coordinates,has disorder","179627","2020-10-21","18:00:00",""
"4514408","11.7485","0.0003","26.0007","0.0009","18.5841","0.0006","90","","106.036","0.003","90","","5456","0.3","150","","150","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C62 H74.56 Ag O4.78 P2 -","- C62 H74.56 Ag O4.78 P2 -","- C248 H298.24 Ag4 O19.12 P8 -","4","1","","Batuecas, María; Luo, Junfei; Gergelitsová, Ivana; Krämer, Katrina; Whitaker, Daniel; Vitorica-Yrezabal, Iñigo J.; Larrosa, Igor","Catalytic Asymmetric C‒H Arylation of (η6-Arene)Chromium Complexes: Facile Access to Planar-Chiral Phosphines","ACS Catalysis","2019","9","6","5268","","10.1021/acscatal.9b00918","","x-ray","0.71073","MoKα","","0.0813","0.0523","","","0.1157","0.125","","","","","","1.011","","","","has coordinates,has disorder","223175","2020-10-21","18:00:00",""
"4514894","10.013","0.0002","7.4903","0.0002","22.9488","0.0007","90","","98.688","0.002","90","","1701.42","0.08","93","2","93","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C19 H30 O3 -","- C19 H30 O3 -","- C76 H120 O12 -","4","1","","Li, Junqi; Grosslight, Samantha; Miller, Scott J.; Sigman, Matthew S.; Toste, F. Dean","Site-Selective Acylation of Natural Products with BINOL-Derived Phosphoric Acids","ACS Catalysis","2019","","","9794","","10.1021/acscatal.9b03535","","","1.54184","CuKα","","0.0338","0.0337","","","0.085","0.085","","","","","","1.142","","","","has coordinates","220052","2020-10-21","18:00:00",""
"4515469","22.7393","0.0008","5.2121","0.0001","14.2943","0.0004","90","","93.045","0.003","90","","1691.76","0.08","93","2","93","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C17 H14 Br N O4 -","- C17 H14 Br N O4 -","- C68 H56 Br4 N4 O16 -","4","1","","Featherston, Aaron L.; Shugrue, Christopher R.; Mercado, Brandon Q.; Miller, Scott J.","Phosphothreonine (pThr)-Based Multifunctional Peptide Catalysis for Asymmetric Baeyer-Villiger Oxidations of Cyclobutanones.","ACS catalysis","2019","9","1","242","252","10.1021/acscatal.8b04132","","","1.54184","CuKα","","0.0393","0.0375","","","0.0952","0.0969","","","","","","1.04","","","","has coordinates","225624","2020-10-21","18:00:00",""
"4517697","7.6128","0.0002","9.7121","0.0003","87.346","0.002","90","","90.272","0.003","90","","6458","0.3","100.01","0.1","100.01","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C24 H42 O2 -","- C24 H42 O2 -","- C288 H504 O24 -","12","3","","Fast, Caleb D.; Jones, Caleb A. H.; Schley, Nathan D.","Selectivity and Mechanism of Iridium-Catalyzed Cyclohexyl Methyl Ether Cleavage","ACS Catalysis","2020","","","6450","6456","10.1021/acscatal.0c01718","","x-ray","1.54184","CuKα","","0.0589","0.0476","","","0.1143","0.1275","","","","","","1.057","","","","has coordinates,has disorder","257047","2020-10-21","18:00:00",""
"4518644","25.1664","0.0007","17.0909","0.0006","22.9344","0.0007","90","","91.506","0.003","90","","9861.1","0.5","122.99","0.1","122.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C180 H192 Ag Cu16 P12 S8 -","- C180 H192 Ag Cu16 P12 S8 -","- C360 H384 Ag2 Cu32 P24 S16 -","2","0.5","","Han, Bao-Liang; Wang, Zhi; Gupta, Rakesh Kumar; Feng, Lei; Wang, Suna; Kurmoo, Mohamedally; Gao, Zhi-Yong; Schein, Stan; Tung, Chen-Ho; Sun, Di","Precise Implantation of an Archimedean Ag@Cu<sub>12</sub> Cuboctahedron into a Platonic Cu<sub>4</sub>Bis(diphenylphosphino)hexane<sub>6</sub> Tetrahedron.","ACS nano","2021","","","","","10.1021/acsnano.1c00942","","x-ray","0.71073","MoKα","","0.0738","0.0537","","","0.1309","0.1404","","","","","","1.021","","","","has coordinates","264707","2021-04-29","21:55:05",""
"6000694","12.0317","","6.9269","","12.6712","","90","","90.27","","90","","1056.04","","","","","","","","","","","","","4","I 1 2 1","","","","","","- Ca H O4.5 S -","","","","","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and CaSO4.0.6 H2O by powder diffraction methods","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000695","11.9845","","6.9292","","12.7505","","90","","90","","90","","1058.84","","","","","","","","","","","","","4","I 1 2 1","","","","","","- Ca H1.2 O4.6 S -","","","","","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and CaSO4.0.6 H2O by powder diffraction methods","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"7000849","11.6121","0.0005","3.8371","0.0002","14.1714","0.0009","90","","102.756","0.002","90","","615.85","0.06","150","","150","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C10 H10 N8 Pt -","- C10 H10 N8 Pt -","- C20 H20 N16 Pt2 -","2","0.5","","Mackay, Fiona S.; Farrer, Nicola J.; Salassa, Luca; Tai, Hui-Chung; Deeth, Robert J.; Moggach, Stephen A.; Wood, Peter A.; Parsons, Simon; Sadler, Peter J.","Synthesis, characterisation and photochemistry of PtIV pyridyl azido acetato complexes","Dalton Transactions","2009","","13","2315","2325","10.1039/b820550g","","","0.71073","MoKα","","0.0264","0.0264","","0.069","0.069","0.069","","","","","","1.0246","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7001513","12.5604","0.0009","6.9287","0.0005","35.989","0.003","90","","92.265","0.009","90","","3129.6","0.4","150","2","150","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C25 H29 B2 Cu1.5 F8 N5 O6.5 -","- C25 H26 B2 Cu1.5 F8 N5 O6.5 -","- C100 H104 B8 Cu6 F32 N20 O26 -","4","1","","Biswas, Chaitali; Drew, Michael G. B.; Estrader, Marta; Ghosh, Ashutosh","Copper(II) complexes of mono-anionic glutamate: anionic influence in the variations of molecular and supramolecular structures","Dalton Transactions","2009","","25","5015","5022","10.1039/b906015d","","","0.71073","MoKα","","0.1406","0.07","","","0.165","0.1852","","","","","","0.948","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7001696","7.398","0.006","11.296","0.008","8.245","0.01","90","","97.73","0.011","90","","682.8","1.1","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- Ag2 Mo3 O16 Te3 -","- Ag2 Mo3 O16 Te3 -","- Ag4 Mo6 O32 Te6 -","2","0.5","","Zhou, Yong; Hu, Chun-Li; Hu, Ting; Kong, Fang; Mao, Jiang-Gao","Explorations of new second-order NLO materials in the AgI-MoVI/WVI-TeIV-O systems","Dalton Transactions","2009","","29","5747","","10.1039/b903159f","","","0.71073","MoKα","","0.0516","0.0509","","","0.129","0.1294","","","","","","1.135","","","","has coordinates","179714","2020-10-21","18:00:00",""
"7019025","5.5776","0.0003","7.5976","0.0004","22.5774","0.0013","90","","92.097","0.005","90","","956.11","0.09","173","2","173","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C23 H19 N3 S2 -","- C23 H19 N3 S2 -","- C46 H38 N6 S4 -","2","0.5","","Nobbs, James D.; Tomov, Atanas K.; Cariou, Renan; Gibson, Vernon C.; White, Andrew J. P.; Britovsek, George J. P.","Thio-Pybox and Thio-Phebox complexes of chromium, iron, cobalt and nickel and their application in ethylene and butadiene polymerisation catalysis","Dalton Transactions","2012","41","19","5949","","10.1039/c2dt30324h","","","0.71073","MoKα","","0.068","0.0389","","","0.0761","0.0816","","","","","","0.898","","","","has coordinates","179894","2020-10-21","18:00:00",""
"7031204","11.7817","0.0002","9.9864","0.0003","21.2165","0.0003","90","","101.519","0.002","90","","2445.99","0.09","100","1","100","1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C24 H54 Mn8 O47 -","- C24 H52 Mn8 O47.01 -","- C48 H104 Mn16 O94.02 -","2","0.5","","Falvello, Larry R.; Forcén-Vázquez, Elena; Palacio, Fernando; Sanz, Sergio; Tomás, Milagros","A discrete neutral transition-metal citrate cubane with an M4O4 core; coordinative versatility of the [M(II)4(citrate)4](8-) fragment.","Dalton transactions (Cambridge, England : 2003)","2014","43","28","10700","10704","10.1039/c4dt01085j","","","0.71073","MoKα","","0.0155","0.0154","","","0.0402","0.0402","","","","","","1.067","","","","has coordinates,has disorder","180018","2020-10-21","18:00:00",""
"7037915","15.4024","0.0007","5.8321","0.0003","15.4255","0.0007","90","","118.75","0.004","90","","1214.83","0.11","100","","100","","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C24 H20 Cu I2 N2 O5 -","- C24 H20 Cu I2 N2 O5 -","- C48 H40 Cu2 I4 N4 O10 -","2","0.5","","Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Satomi, Koichiro; Suzuki, Yasutaka; Noro, Shin-Ichiro; Nakamura, Takayoshi; Kawamata, Jun; Akutagawa, Tomoyuki","The crystal design of polar one-dimensional hydrogen-bonded copper coordination complexes.","Dalton transactions (Cambridge, England : 2003)","2016","45","8","3398","3406","10.1039/c5dt04865f","","","1.54187","CuKα","","0.1096","0.0945","","","0.2231","0.2522","","","","","","1.081","","","","has coordinates","177831","2020-10-21","18:00:00",""
"7037917","14.9535","0.0003","6.02142","0.00011","15.2932","0.0003","90","","116.885","0.001","90","","1228.19","0.04","223","","223","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C26 H26 Cu N2 O7 -","- C26 H26 Cu N2 O7 -","- C52 H52 Cu2 N4 O14 -","2","0.5","","Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Satomi, Koichiro; Suzuki, Yasutaka; Noro, Shin-Ichiro; Nakamura, Takayoshi; Kawamata, Jun; Akutagawa, Tomoyuki","The crystal design of polar one-dimensional hydrogen-bonded copper coordination complexes.","Dalton transactions (Cambridge, England : 2003)","2016","45","8","3398","3406","10.1039/c5dt04865f","","","1.54187","CuKα","","","0.0256","","","","0.0676","","","","","","1.075","","","","has coordinates","177831","2020-10-21","18:00:00",""
"7040054","14.5861","0.0003","13.0946","0.0003","17.1156","0.0003","90","","99.518","0.002","90","","3224.06","0.12","110","","110","","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C132 H126 Cl8 Fe2 N26 O32 Zn2 -","- C132 H126 Cl8 Fe2 N26 O32 Zn2 -","- C132 H126 Cl8 Fe2 N26 O32 Zn2 -","1","0.25","","Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Speck, J Matthäus; Rüffer, Tobias; Schaarschmidt, Dieter","(1)H NMR spectroscopic elucidation in solution of the kinetics and thermodynamics of spin crossover for an exceptionally robust Fe(2+) complex.","Dalton transactions (Cambridge, England : 2003)","2016","45","35","13798","13809","10.1039/c6dt01895e","","","0.71073","MoKα","","0.0361","0.0317","","","0.0809","0.084","","","","","","1.019","","","","has coordinates,has disorder","186374","2020-10-21","18:00:00",""
"7045500","9.2283","0.0009","15.0673","0.001","25.829","0.002","90","","98.81","0.008","90","","3549","0.5","287.4","0.4","287.4","0.4","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C29 H24.5 N7 Ni O6 -","- C29 H27 N7 Ni O6 -","- C116 H108 N28 Ni4 O24 -","4","1","","Fu, Hong-Ru; Zhao, Ying; zhou, zhan; Yang, Xiao-Gang; ma, lufang","Neutral ligand TIPA-based two 2D metal-organic frameworks: ultrahigh selectivity of C2H2/CH4 and efficient sensing and sorption of Cr(VI)","Dalton Transactions","2018","","","","","10.1039/C8DT00206A","","x-ray","0.71073","MoKα","","0.1022","0.0826","","","0.227","0.2468","","","","","","1.076","","","","has coordinates,has disorder","206005","2020-10-21","18:00:00",""
"7046340","7.4908","0.0002","5.4877","0.0002","26.5634","0.001","90","","97.74","0.003","90","","1082","0.06","298","1","298","1","","","0","0.001","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","1.54184","CuKα","","0.0252","0.0247","","","0.0649","0.0652","","","","","","1.048","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046341","7.2705","0.0005","5.2464","0.0004","26.144","0.018","90","","99","0.02","90","","985","0.7","298","1","298","1","","","2480000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.0667","0.0598","","","0.1508","0.1597","","","","","","1.111","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046342","7.0813","0.0019","5.2012","0.0011","25.88","0.1","90","","99.31","0.1","90","","941","4","298","1","298","1","","","3950000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.1273","0.0844","","","0.2042","0.242","","","","","","1.084","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046343","7.3494","0.0005","5.3119","0.0004","26.31","0.016","90","","98.483","0.017","90","","1015.9","0.6","298","1","298","1","","","1520000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.0669","0.063","","","0.1612","0.1697","","","","","","1.092","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046344","7.4106","0.0006","5.3751","0.0004","26.411","0.017","90","","98.306","0.018","90","","1041","0.7","298","1","298","1","","","900000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.0708","0.0626","","","0.1547","0.1618","","","","","","1.068","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046345","7.1762","0.0014","5.2148","0.0008","26.07","0.05","90","","99.05","0.06","90","","963.5","1.9","298","1","298","1","","","3210000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.0857","0.0671","","","0.1622","0.177","","","","","","1.068","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7046346","7.4416","0.0006","5.4166","0.0004","26.503","0.017","90","","98.046","0.018","90","","1057.8","0.7","298","1","298","1","","","510000","40000","","","","5","I 1 2 1","I 2y","5","","","","- C22 H26 N4 O8 Zn -","- C22 H26 N4 O8 Zn -","- C44 H52 N8 O16 Zn2 -","2","0.5","","Navarro-Sánchez, José; Mullor-Ruíz, Ismael; Popescu, Catalin; Santamaría-Pérez, David; Segura, Alfredo; Errandonea, Daniel; González-Platas, Javier; Martí-Gastaldo, Carlos","Peptide metal-organic frameworks under pressure: flexible linkers for cooperative compression.","Dalton transactions (Cambridge, England : 2003)","2018","47","31","10654","10659","10.1039/c8dt01765d","","x-ray","0.3185","synchrotron","","0.087","0.0794","","","0.2037","0.2144","","","","","","1.053","","","","has coordinates","229835","2020-10-21","18:00:00",""
"7048079","21.3014","0.0002","8.0066","0.0001","23.77","0.0003","90","","99.984","0.001","90","","3992.62","0.08","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C92 H108 Cs Eu O8 -","- C92 H108 Cs Eu O8 -","- C184 H216 Cs2 Eu2 O16 -","2","0.5","","Abad Galán, Laura; Sobolev, Alexandre N.; Zysman-Colman, Eli; Ogden, Mark I.; Massi, Massimiliano","Lanthanoid complexes supported by retro-Claisen condensation products of β-triketonates.","Dalton transactions (Cambridge, England : 2003)","2018","47","48","17469","17478","10.1039/c8dt03585g","","","0.71073","MoKα","","0.0297","0.0277","","","0.0688","0.0709","","","","","","1.004","","","","has coordinates","229716","2020-10-21","18:00:00",""
"7061374","16.8439","0.0012","8.1225","0.0006","29.795","0.002","90","","97.644","0.007","90","","4040.2","0.5","130","2","130","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C16 H19 N3 O2 -","- C16 H19 N3 O2 -","- C128 H152 N24 O16 -","8","2","","Ramírez-Rave, Sandra; Flores-Alamo, Marcos; Yatsimirsky, Anatoly K.","Structures, solvatochromism, protonation and photoswitching of tetra-(ortho)substituted azobenzenes bearing 3,5-dimethoxy groups","New Journal of Chemistry","2022","46","13","5996","6008","10.1039/D1NJ05699A","","","0.71073","MoKα","","0.0677","0.0501","","","0.1219","0.1344","","","","","","1.026","","","","has coordinates","275024","2022-05-05","20:45:44",""
"7061531","15.9066","0.0013","13.5695","0.0011","15.9528","0.0015","90","","90.606","0.007","90","","3443.1","0.5","296","2","296.15","","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl2 N4 O6 Zn2 -","- C30 H24 Cl2 N4 O6 Zn2 -","- C120 H96 Cl8 N16 O24 Zn8 -","4","1","","Yan, Li; Li, Zhongkui; Xiong, Yan; Zhong, Xue; Peng, Shaochun; Li, Hui","Zinc(ii) Schiff base complexes as dual probes for the detection of NH4+ and HPO42− ions","New Journal of Chemistry","2022","46","27","12910","12917","10.1039/D2NJ01686A","","","0.71073","MoKα","","0.0578","0.047","","","0.116","0.1195","","","","","","0.999","","","","has coordinates","277128","2022-08-06","11:57:00",""
"7062946","10.5408","0.0007","8.9758","0.0005","16.0958","0.0007","90","","98.351","0.005","90","","1506.71","0.15","150","0.1","150","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C29 H41 N5 O12 -","- C29 H41 N5 O12 -","- C58 H82 N10 O24 -","2","0.5","","Chen, Zi-Yue; Wang, Xi-Rui; Xu, Ke-Lan; Hu, Pan; Tian, You-Ping; Wang, Hui-Juan; Zhou, Ying; Liu, Xiong-Li","Py-2NO ligand enabled Ni(ii)-catalyzed asymmetric Michael addition reaction of indoles with β,γ-unsaturated α-keto esters","New Journal of Chemistry","2024","48","4","1688","1695","10.1039/D3NJ05076A","","x-ray","1.54184","CuKα","","0.071","0.0647","","","0.1763","0.183","","","","","","1.05","","","","has coordinates","289592","2024-02-04","12:22:42",""
"7109063","30.0639","0.0018","6.1724","0.0003","21.5055","0.0016","90","","104.784","0.006","90","","3858.6","0.4","290.3","0.2","290.3","0.2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C24 H22 Cl N -","- C24 H22 Cl N -","- C192 H176 Cl8 N8 -","8","2","","Ping-Xin Zhou; Jian-Yi Luo; Lian-Biao Zhao; Yu-Ying Ye; Yong-Min Liang","Palladium-catalyzed insertion of N-tosylhydrazones for the synthesis of isoindolines","Chem.Commun.","2013","49","","3254","","10.1039/c3cc40577j","","","0.7107","MoKα","","0.0971","0.0587","","","0.1062","0.1294","","","","","","1.07","","","","has coordinates","194155","2020-10-21","18:00:00",""
"7109588","13.042","0.004","7.3431","0.0013","13.093","0.002","90","","91.215","0.002","90","","1253.6","0.5","100","2","100","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C29 H20 Co N2 O3 P -","- C29 H20 Co N2 O3 P -","- C58 H40 Co2 N4 O6 P2 -","2","0.5","","Wenfeng Lo; Chunhua Hu; Marck Lumeij; Richard Dronskowski; Michael Lovihayeem; Oren Ishal; Jianfeng Jiang","[CoI(CN)2(CO)3]^-^, a new discovery from an 80-year-old reactio","Chem.Commun.","2013","49","","7382","","10.1039/c3cc43269f","","","0.71073","MoKα","","0.0465","0.0359","","","0.0527","0.0556","","","","","","0.993","","","","has coordinates","180199","2020-10-21","18:00:00",""
"7112698","15.2016","0.0008","12.4057","0.0006","20.766","0.001","90","","94.668","0.001","90","","3903.2","0.3","90","2","90","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C69 H114 Li2 Mn O2 Si8 -","- C69 H114 Li2 Mn O2 Si8 -","- C138 H228 Li4 Mn2 O4 Si16 -","2","0.5","","Yee, Gereon M.; Kowolik, Kristin; Manabe, Shuhei; Fettinger, James C.; Berben, Louise A.","Simple routes to bulky silyl-substituted acetylide ligands and examples of V(III), Fe(II), and Mn(II) complexes.","Chemical communications (Cambridge, England)","2011","47","42","11680","11682","10.1039/c1cc14758g","","","0.71073","MoKα","","0.0323","0.031","","","0.0867","0.0883","","","","","","1.044","","","","has coordinates,has disorder","180240","2020-10-21","18:00:00",""
"7114202","32.176","0.008","12.754","0.003","33.047","0.008","90","","93.46","0.01","90","","13537","6","120","2","120","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C53 H75 Ce F9 N8 O16.5 S3 -","- C53.375 H72.875 Ce F9 N8 O16 S3 -","- C427 H583 Ce8 F72 N64 O128 S24 -","8","2","","Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst","Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/","Chemical Communications","2002","","10","1120","","10.1039/b202862j","","","0.71073","MoKα","","0.0944","0.0796","","","0.1889","0.1976","","","","","","1.469","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7114203","32.148","0.009","12.713","0.004","32.952","0.01","90","","93.7","0.01","90","","13439","7","120","2","120","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C53 H74 F9 N8 O16 Pr S3 -","- C53 H66 F9 N8 O16 Pr S3 -","- C424 H528 F72 N64 O128 Pr8 S24 -","8","2","","Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst","Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/","Chemical Communications","2002","","10","1120","","10.1039/b202862j","","","0.71073","MoKα","","0.0896","0.0573","","","0.1339","0.1465","","","","","","0.928","","","","has coordinates","180256","2020-10-21","18:00:00",""
"7114204","32.018","0.011","12.654","0.005","32.715","0.012","90","","93.63","0.02","90","","13228","8","120","2","120","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C53 H74 F9 Gd N8 O16 S3 -","- C52.25 H66 F8.425 Gd N8 O15.625 S2.925 -","- C418 H528 F67.4 Gd8 N64 O125 S23.4 -","8","2","","Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst","Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/","Chemical Communications","2002","","10","1120","","10.1039/b202862j","","","0.71073","MoKα","","0.1157","0.0767","","","0.1908","0.2105","","","","","","1.098","","","","has coordinates","180256","2020-10-21","18:00:00",""
"7114205","32.134","0.008","12.697","0.004","32.738","0.009","90","","93.54","0.01","90","","13332","6","120","2","120","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C53 H76 Er F9 N8 O17 S3 -","- C52.71 H69.25 Er F9 N8 O16.7 S3 -","- C421.68 H554 Er8 F72 N64 O133.6 S24 -","8","2","","Aime, Silvio; Barge, Alessandro; Batsanov, Andrei S.; Botta, Mauro; Castelli, Daniela Delli; Fedeli, Franco; Mortillaro, Armando; Parker, David; Puschmann, Horst","Controlling the variation of axial water exchange rates in macrocyclic lanthanide(iii) complexesElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b202862j/","Chemical Communications","2002","","10","1120","","10.1039/b202862j","","","0.71073","MoKα","","0.0524","0.0423","","","0.0989","0.1041","","","","","","1.239","","","","has coordinates,has disorder","180256","2020-10-21","18:00:00",""
"7114919","20.767","0.005","13.96","0.003","28.085","0.007","90","","107.479","0.003","90","","7766","3","160","2","160","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C66 H80 O38 -","- C66 O38 -","- C264 O152 -","4","1","","Stanier, Carol A.; O’Connell, Michael J.; Anderson, Harry L.; Clegg, William","Synthesis of fluorescent stilbene and tolan rotaxanes by Suzuki coupling","Chemical Communications","2001","","5","493","","10.1039/b010015n","","","0.6942","synchrotron","","0.168","0.1638","","","0.3911","0.3941","","","","","","1.06","","","","has coordinates","180263","2020-10-21","18:00:00",""
"7115948","9.988","0.002","17.698","0.004","12.489","0.003","90","","95.59","0.03","90","","2197.2","0.9","149.9","0.2","149.9","0.2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C44 H30 O19 Pb4 -","- C44 H30 O19 Pb4 -","- C88 H60 O38 Pb8 -","2","0.5","","Jane V. Knichal; William J. Gee; Andrew D. Burrows; Paul R. Raithby; Simon J. Teat; Chick C. Wilson","A facile single crystal to single crystal transition with significant structural contraction on desolvation","Chem.Commun.","2014","50","","14436","","10.1039/C4cc06587E","","","0.71073","MoKα","","0.0594","0.0479","","","0.0846","0.0908","","","","","","1.031","","","","has coordinates","180273","2020-10-21","18:00:00",""
"7117140","16.452","0.0005","8.8684","0.0003","22.2394","0.0006","90","","110.682","0.003","90","","3035.68","0.17","112","3","112","3","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C55 H92 B2 F8 N4 Ni O8 -","- C55 H92 B2 F8 N4 Ni O8 -","- C110 H184 B4 F16 N8 Ni2 O16 -","2","0.5","","Yulong Zhang; Na Yang; Xiaohua Liu; Jing Guo; Xiying Zhang; Lili Lin; Changwei Hu; Xiaoming Feng","Reversal of enantioselective Friedel-Crafts C3-alkylation of pyrrole by slightly tuning the amide units of N,N'-dioxide ligands","Chem.Commun.","2015","51","","8432","","10.1039/C4cc10055G","","x-ray","1.54184","CuKα","","0.048","0.047","","","0.1227","0.1244","","","","","","1.046","","","","has coordinates","180285","2020-10-21","18:00:00",""
"7117459","31.419","0.006","30.116","0.006","45.32","0.009","90","","90.412","0.002","90","","42881","15","100","2","100","2","","","","","","","","3","I 1 2 1","I 2y","5","","1,3,5-tris(4-carboxyphenyl)benzene","","- C27 H18 O6 -","- C27 H18 O6 -","- C1512 H1008 O336 -","56","14","","Zentner, Cassandra A.; Lai, Holden W. H.; Greenfield, Joshua T.; Wiscons, Ren A.; Zeller, Matthias; Campana, Charles F.; Talu, Orhan; FitzGerald, Stephen A.; Rowsell, Jesse L. C.","High surface area and Z' in a thermally stable 8-fold polycatenated hydrogen-bonded framework.","Chemical communications (Cambridge, England)","2015","51","58","11642","11645","10.1039/c5cc04219d","","","0.71073","MoKα","","0.1331","0.0533","","","0.1112","0.1381","","","","","","0.901","","","","has coordinates","141484","2020-10-21","18:00:00",""
"7118125","21.656","0.002","19.8282","0.0019","22.267","0.003","90","","106.048","0.0019","90","","9188.8","1.7","100","","100","","","","","","","","","4","I 1 2 1","I 2y","5","","11.35","","- C72.5 H101.76 N12 O7.38 -","- C72.5 H96 N12 O7.375 -","- C290 H384 N48 O29.5 -","4","1","","Briggs, Michael E.; Slater, Anna G.; Lunt, Neil; Jiang, Shan; Little, Marc A.; Greenaway, Rebecca L.; Hasell, Tom; Battilocchio, Claudio; Ley, Steven V.; Cooper, Andrew I.","Dynamic flow synthesis of porous organic cages.","Chemical communications (Cambridge, England)","2015","51","98","17390","17393","10.1039/c5cc07447a","","x-ray","0.71073","MoKα","","0.1878","0.131","","","0.2925","0.3209","","","","","","1.683","","","","has coordinates,has disorder","170850","2020-10-21","18:00:00",""
"7118232","14.6406","0.0002","9.57209","0.00015","19.5953","0.0003","90","","97.003","0.0014","90","","2725.62","0.07","123.01","0.1","123.01","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C31 H30 Br N3 O5 -","- C31 H30 Br N3 O5 -","- C124 H120 Br4 N12 O20 -","4","1","","Zhao, Kun; Zhi, Ying; Li, Xinyi; Puttreddy, Rakesh; Rissanen, Kari; Enders, Dieter","Asymmetric synthesis of 3,3'-pyrrolidinyl-dispirooxindoles via a one-pot organocatalytic Mannich/deprotection/aza-Michael sequence.","Chemical communications (Cambridge, England)","2016","52","11","2249","2252","10.1039/c5cc10057g","","x-ray","1.54184","CuKα","","0.0295","0.0279","","","0.0724","0.0738","","","","","","1.046","","","","has coordinates,has disorder","175893","2020-10-21","18:00:00",""
"7119512","12.181","0.003","4.9624","0.0011","48.446","0.013","90","","91.245","0.009","90","","2927.7","1.2","173","","173","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C18 H13 Cl O3 -","- C18 H13 Cl O3 -","- C144 H104 Cl8 O24 -","8","2","","Neyyappadath, Rifahath M.; Cordes, David B.; Slawin, Alexandra M. Z.; Smith, Andrew D.","6-exo-trig Michael addition-lactonizations for catalytic enantioselective chromenone synthesis.","Chemical communications (Cambridge, England)","2017","53","17","2555","2558","10.1039/c6cc10178j","","","1.54187","CuKα","","0.0769","0.0505","","","0.1142","0.1262","","","","","","0.955","","","","has coordinates","193670","2020-10-21","18:00:00",""
"7119571","14.196","0.0004","10.2666","0.0004","22.5256","0.0006","90","","104.088","0.003","90","","3184.24","0.18","293","1","293","1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C32 H35 Cl N2 O7 -","- C32 H35 Cl N2 O7 -","- C128 H140 Cl4 N8 O28 -","4","1","","Zhou, Yuhang; Lu, Yan; Hu, Xinyue; Mei, Hongjiang; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming","Highly diastereo- and enantioselective synthesis of spirooxindole-cyclohexaneamides through N,N'-dioxide/Ni(ii)-catalyzed Diels-Alder reactions.","Chemical communications (Cambridge, England)","2017","53","12","2060","2063","10.1039/c6cc10125a","","x-ray","1.54184","CuKα","","0.0635","0.0614","","","0.1688","0.1738","","","","","","1.055","","","","has coordinates","193718","2020-10-21","18:00:00",""
"7122115","16.0483","0.0001","41.2069","0.0004","22.6837","0.0002","90","","101.452","0.001","90","","14702.1","0.2","293","","293","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C74 H76 O8 P4 Pd2 -","- C74 H76 O8 P4 Pd2 -","- C592 H608 O64 P32 Pd16 -","8","2","","Vasseur, Alexandre; Membrat, Romain; Palpacelli, Davide; Giorgi, Michel; Nuel, Didier; Giordano, Laurent; Martinez, Alexandre","Synthesis of chiral supramolecular bisphosphinite palladacycles through hydrogen transfer-promoted self-assembly process.","Chemical communications (Cambridge, England)","2018","54","72","10132","10135","10.1039/c8cc06283h","","x-ray","1.54184","CuKα","","0.1003","0.0902","","","0.2205","0.2362","","","","","","1.105","","","","has coordinates","228414","2020-10-21","18:00:00",""
"7122315","10.7133","0.0009","12.3487","0.0008","15.4466","0.0015","90","","98.908","0.009","90","","2018.9","0.3","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C23 H25 N O5 -","- C23 H25 N O5 -","- C92 H100 N4 O20 -","4","1","","Bedekar, Ashutosh; Khanvilkar, Aditya N.","Optically pure 2-(quinolin-8-yloxy)cyclohexan-1-ol as a practical agent for molecular recognition by NMR and fluorescence spectroscopy","Chemical Communications","2018","","","","","10.1039/C8CC06245E","","x-ray","0.71073","MoKα","","0.095","0.0569","","","0.1225","0.1495","","","","","","1.016","","","","has coordinates","210544","2020-10-21","18:00:00",""
"7123046","20.842","0.004","17.342","0.004","25.184","0.005","90","","96.43","0.02","90","","9045","3","100","2","100","2","","","","","","","","9","I 1 2 1","I 2y","5","","","","- C70 H90 Au4 Cu2 N8 O25 P4 Pd2 S4 -","- C70 H80 Au4 Cu2 N8 O25 P4 Pd2 S4 -","- C280 H320 Au16 Cu8 N32 O100 P16 Pd8 S16 -","4","1","","Ohwaki, Hayato; Yoshinari, Nobuto; Konno, Takumi","Crystal-to-crystal interconversion of open and closed dicopper(II) paddle-wheels in a heterotrimetallic coordination polymer","Chemical Communications","2019","","","","","10.1039/C9CC00152B","","","0.63","synchrotron","","0.1409","0.0625","","","0.1347","0.1536","","","","","","0.871","","","","has coordinates","213836","2020-10-21","18:00:00",""
"7123085","17.305","0.0004","7.58059","0.00015","19.3663","0.0004","90","","109.178","0.003","90","","2399.52","0.1","291.53","0.15","291.53","0.15","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C29 H28 O6 -","- C29 H28 O6 -","- C116 H112 O24 -","4","1","","Liu, Lin; Lei, Lin-Sheng; Zhan, Zong-Song; Liu, Si-Zhan; Wang, Yu-Xiao; Tu, Yong Qiang; Zhang, Fu-Min; Zhang, Xiao-Ming; Ma, Ai-Jun; Wang, Shao-Hua","A Catalytic Asymmetric One-Pot [3+2] Cyclization/Semipinacol Rearrangement Sequence: An Efficient Construction of MultiSubstituted 3H-Spiro[benzofuran-2,1'-cyclopentane] Skeleton","Chemical Communications","2019","","","","","10.1039/C9CC00811J","","","1.54184","CuKα","","0.0377","0.0369","","","0.1004","0.1014","","","","","","1.11","","","","has coordinates","213990","2020-10-21","18:00:00",""
"7124348","11.5414","0.0002","7.3357","0.0001","19.5853","0.0003","90","","100.033","0.002","90","","1632.82","0.04","100","0.1","100","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C15 H18 Cl N5 O3 -","- C15 H18 Cl N5 O3 -","- C60 H72 Cl4 N20 O12 -","4","1","","Huang, Ke-Xin; Xie, Ming-Sheng; Wang, Dong-Chao; Sang, Ji-Wei; Qu, Gui-Rong; Guo, Hai-Ming","Palladium-Catalyzed Asymmetric Formal [3+2] Cycloaddition of α-N-Heterocyclic Acrylates with Vinyl Epoxides for Construction of Isonucleoside Analogs","Chemical Communications","2019","","","","","10.1039/C9CC07571B","","x-ray","1.54184","CuKα","","0.0264","0.0263","","","0.0696","0.0696","","","","","","1.045","","","","has coordinates","219430","2020-10-21","18:00:00",""
"7124645","16.8244","0.0006","6.0896","0.0002","41.9414","0.0016","90","","101.245","0.004","90","","4214.6","0.3","293.66","0.1","293.66","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C21 H27 N3 O4 -","- C21 H27 N3 O4 -","- C168 H216 N24 O32 -","8","2","","Li, Dan; Wang, Yijie; Wang, Linqing; Wang, Jie; Wang, Pengxin; Wang, Kezhou; Lin, Li; Liu, Dongsheng; Jiang, Xianxing; Yang, Dongxu","Simple magnesium catalyst mediated γ-butyrolactams in desymmetrization of meso-aziridines.","Chemical communications (Cambridge, England)","2016","52","62","9640","9643","10.1039/c6cc02877b","","x-ray","1.54184","CuKα","","0.074","0.0496","","","0.1075","0.1189","","","","","","1.042","","","","has coordinates,has disorder","234057","2020-10-21","18:00:00",""
"7126357","7.8212","0.0006","5.9264","0.0004","16.1736","0.0011","90","","91.155","0.007","90","","749.52","0.09","100","0.1","100","0.1","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C18 H12 N2 S2 -","- C18 H12 N2 S2 -","- C36 H24 N4 S4 -","2","0.5","","Huang, Guoling; Li, Jian; Ji, Xiaoliang; Chen, Lu; Liu, Qiang; Chen, Xiuwen; Huang, Yubing; Li, Yibiao","Access to 4-substituted isothiazoles through three-component cascade annulation and their application in C-H activation.","Chemical communications (Cambridge, England)","2020","56","43","5763","5766","10.1039/d0cc01100b","","x-ray","0.71073","MoKα","","0.0374","0.0352","","","0.0798","0.0822","","","","","","1.047","","","","has coordinates","252694","2020-10-21","18:00:00",""
"7126733","34.592","0.007","6.257","0.0013","35.505","0.018","90","","107.21","0.03","90","","7341","4","296","2","296","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C252.21 H144.14 Ag24 N6.04 O48 -","- C252.209 H144.139 Ag24 N6.0348 O48 -","- C252.209 H144.139 Ag24 N6.0348 O48 -","1","0.25","","Kim, Dongwook; Seong, Junmo; Han, Seungwan; Baek, Seung Bin; Lah, Myoung Soo","Pore space partition of a fragile Ag(i)-carboxylate framework via post-synthetic linker insertion.","Chemical communications (Cambridge, England)","2020","56","61","8615","8618","10.1039/d0cc03472j","","","0.7","synchrotron","","0.0739","0.0519","","","0.142","0.1557","","","","","","0.982","","","","has coordinates","254924","2020-10-21","18:00:00",""
"7127704","22.1368","0.001","7.4077","0.0003","21.7648","0.0008","90","","90.278","0.004","90","","3569","0.3","93.15","","93.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C81 H78 As4 Cl2 O8 -","- C81 H78 As4 Cl2 O8 -","- C162 H156 As8 Cl4 O16 -","2","0.5","","Sumida, Akifumi; Kobayashi, Ryosuke; Yumura, Takashi; Imoto, Hiroaki; Naka, Kensuke","Dibenzoarsacrowns: an experimental and computational study on the coordination behaviors.","Chemical communications (Cambridge, England)","2021","57","16","2013","2016","10.1039/d0cc07191a","","","0.71073","MoKα","","0.0587","0.0571","","","0.1667","0.1679","","","","","","1.135","","","","has coordinates","262479","2021-03-05","01:18:07",""
"7128314","19.7052","0.0003","7.9644","0.0001","22.605","0.0003","90","","100.994","0.001","90","","3482.52","0.08","85","2","85","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C38 H34 Cl2 Fe N2 O P2 -","- C38 H34 Cl2 Fe N2 O P2 -","- C152 H136 Cl8 Fe4 N8 O4 P8 -","4","1","","Taher, Deeb; Wilson, Jessica R.; Ritch, Grayson; Zeller, Matthias; Szymczak, Nathaniel K.","Late-stage ligand functionalization <i>via</i> the Staudinger reaction using phosphine-appended 2,2'-bipyridine.","Chemical communications (Cambridge, England)","2021","57","46","5718","5721","10.1039/d1cc01407b","","","1.54178","CuKα","","0.0307","0.0302","","","0.0807","0.0814","","","","","","1.032","","","","has coordinates","267020","2021-07-05","16:17:15",""
"7128410","21.9574","0.001","5.9872","0.0003","14.5153","0.0008","90","","92.023","0.005","90","","1907.04","0.17","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C21 H21 N O5 -","- C21 H21 N O5 -","- C84 H84 N4 O20 -","4","1","","Zhang, Min; He, Xue-Wen; Xiong, Ya; Zuo, Xiong; Zhou, Wei; Liu, Xiong-Li","Asymmetric construction of six vicinal stereogenic centers on hexahydroxanthones <i>via</i> organocatalytic one-pot reactions.","Chemical communications (Cambridge, England)","2021","57","55","6764","6767","10.1039/d1cc02570h","","x-ray","1.54184","CuKα","","0.0713","0.0636","","","0.1766","0.1874","","","","","","1.083","","","","has coordinates","268513","2021-09-06","09:03:51",""
"7131475","15.4356","0.0003","7.9667","0.0002","36.8918","0.0009","90","","101.429","0.002","90","","4446.66","0.18","120.01","0.1","120.01","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C22 H24 I N3 O5 -","- C22 H24 I N3 O5 -","- C176 H192 I8 N24 O40 -","8","2","","Mattila, Milla; Rissanen, Kari; Ward, Jas S.","Chiral carbonyl hypoiodites.","Chemical communications (Cambridge, England)","2023","59","31","4648","4651","10.1039/d3cc00259d","","x-ray","1.54184","CuKα","","0.0768","0.0714","","","0.1884","0.1958","","","","","","1.052","","","","has coordinates","283094","2023-05-05","00:26:25",""
"7132997","51.7627","0.0006","21.7575","0.0002","57.0058","0.0007","90","","90.443","0.001","90","","64199.5","1.2","100.15","","100.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C132 H130 N6 O13 S3 -","- C131.994 H129.994 N6 O13 S3 -","- C2111.9 H2079.9 N96 O208 S48 -","16","4","","Shields, Caitlin Elise; Fellowes, Thomas; Slater, Anna Grace; Cooper, Andrew; Andrews, Keith G.; Szczypiński, Filip Tomasz","Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation","Chemical Communications","2024","","","","","10.1039/D4CC01407C","","","0.6889","synchrotron","","0.097","0.0661","","","0.1894","0.2115","","","","","","0.947","","","","has coordinates,has disorder","291457","2024-05-02","21:58:13",""
"7133036","20.0209","0.0002","6.9482","0.0001","29.3036","0.0002","90","","107.026","0.001","90","","3897.74","0.08","100.02","0.1","100.02","0.1","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C21 H34 O4 -","- C21 H34 O4 -","- C168 H272 O32 -","8","2","","Rivera, Mario E.; Li, Lei; Kolisetti, Aditya; Chi, Nina; Dai, Mingji","9-Step Synthesis of (−)-Larikaempferic Acid Methyl Ester Enabled by Skeletal Rearrangement","Chemical Communications","2024","","","","","10.1039/D4CC01462F","","x-ray","1.54184","CuKα","","0.0257","0.025","","","0.0589","0.0593","","","","","","1.0913","","","","has coordinates","291802","2024-05-10","21:57:03",""
"7153236","26.5105","0.0024","8.1629","0.0004","27.3038","0.0015","90","","90.2","0.002","90","","5908.6","0.7","100","2","100","2","","","","","","","synthesis as described","5","I 1 2 1","I 2y","5","","","","- C31 H32 N4 O5 S2 -","- C31 H32 N4 O5 S2 -","- C248 H256 N32 O40 S16 -","8","2","","López, Miguel Vázquez; Bermejo, Manuel R.; Vázquez, M Eugenio; Taglietti, Angelo; Zaragoza, Guillermo; Pedrido, Rosa; Martínez-Calvo, Miguel","Sulfonamide-imines as selective fluorescent chemosensors for the fluoride anion.","Organic & biomolecular chemistry","2010","8","2","357","362","10.1039/b916040j","","x-ray","0.7107","MoKα","","0.0905","0.0561","","","0.1045","0.1147","","","","","","1.004","","","","has coordinates","180318","2020-10-21","18:00:00",""
"7153600","16.9067","0.001","7.6918","0.0004","13.0515","0.0013","90","","101.576","0.007","90","","1662.7","0.2","293","2","293","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C18 H24 O4 -","- C19 H24 O4 -","- C76 H96 O16 -","4","1","","Zhang, Hongrui; Li, Haifeng; Xue, Jijun; Chen, Rui; Li, Ying; Tang, Yu; Li, Chunxin","New facile enantio- and diastereo-selective syntheses of (-)-triptonide and (-)-triptolide.","Organic & biomolecular chemistry","2014","12","5","732","736","10.1039/c3ob42183j","","","0.7107","MoKα","","0.0613","0.0492","","","0.1121","0.1211","","","","","","1.127","","","","has coordinates","180322","2020-10-21","18:00:00",""
"7156206","24.5384","0.0013","8.9796","0.0005","40.3241","0.0019","90","","105.026","0.005","90","","8581.4","0.8","100","2","100","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C69 H113 N17 O18 -","- C69 H113 N17 O18 -","- C276 H452 N68 O72 -","4","1","","Ben Haj Salah, Khoubaib; Das, Sanjit; Ruiz, Nicolas; Andreu, Vanessa; Martinez, Jean; Wenger, Emmanuel; Amblard, Muriel; Didierjean, Claude; Legrand, Baptiste; Inguimbert, Nicolas","How are 1,2,3-triazoles accommodated in helical secondary structures?","Organic & biomolecular chemistry","2018","16","19","3576","3583","10.1039/c8ob00686e","","","1.54184","CuKα","","0.0937","0.0629","","","0.146","0.1651","","","","","","1.031","","","","has coordinates","230725","2020-10-21","18:00:00",""
"7156498","20.6903","0.0003","5.75339","0.00009","23.2601","0.0003","90","","110.085","0.002","90","","2600.48","0.07","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","Boc-(S)-(αMe)Aze-(S)-Ala-(S)-(αMe)Aze-(S)-Ala-OMe","","- C22 H36 N4 O7 -","- C22 H36 N4 O7 -","- C88 H144 N16 O28 -","4","1","","Drouillat, Bruno; Peggion, Cristina; Biondi, Barbara; Wright, Karen; Couty, François; Crisma, Marco; Formaggio, Fernando; Toniolo, Claudio","A novel peptide conformation: the γ-bend ribbon.","Organic & biomolecular chemistry","2018","16","42","7947","7958","10.1039/c8ob02279h","","","1.54178","CuKα","","0.0401","0.0387","","","0.1166","0.1187","","","","","","1.057","","","","has coordinates","288248","2023-12-12","12:55:28",""
"7156952","23.7456","0.0011","29.0274","0.0009","27.4514","0.0014","90","","101.549","0.004","90","","18538.4","1.4","119.97","0.11","119.97","0.11","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C122 H158 Cl6 N12 O24 -","- C122 H158 Cl6 N12 O24 -","- C488 H632 Cl24 N48 O96 -","4","1","","Kiesilä, Anniina; Beyeh, Ngong Kodiah; Moilanen, Jani O.; Puttreddy, Rakesh; Götz, Sven; Rissanen, Kari; Barran, Perdita; Lützen, Arne; Kalenius, Elina","Thermodynamically driven self-assembly of pyridinearene to hexameric capsules.","Organic & biomolecular chemistry","2019","17","29","6980","6984","10.1039/c9ob01383k","","x-ray","1.54178","CuKα","","0.2432","0.2056","","","0.4494","0.5139","","","","","","1.789","","","","has coordinates","225022","2020-10-21","18:00:00",""
"7157015","12.1351","0.0006","8.4982","0.0004","26.9828","0.0018","90","","95.024","0.004","90","","2772","0.3","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C31 H26 N2 O4 S -","- C31 H26 N2 O4 S -","- C124 H104 N8 O16 S4 -","4","1","","Hajra, Saumen; Bhosale, Suhas Shivajirao; Hazra, Atanu; Kanaujia, Nikhil","The one pot asymmetric synthesis of 3,3'-pyrrolidonyl spiroxindoles via a regio- and stereoselective domino reaction.","Organic & biomolecular chemistry","2019","17","35","8140","8148","10.1039/c9ob01570a","","","0.71073","MoKα","","0.0784","0.0528","","","0.1122","0.123","","","","","","0.944","","","","has coordinates","225271","2020-10-21","18:00:00",""
"7157335","17.4373","0.0011","5.6433","0.0003","16.0752","0.0009","90","","103.086","0.006","90","","1540.78","0.16","157","10","157","10","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C14 H15 F3 O4 S -","- C14 H15 F3 O4 S -","- C56 H60 F12 O16 S4 -","4","1","","Yang, Hongzhou; Wang, Qingqing; Luo, Yuan; Ye, Ling; Li, Xinying; Chen, Feng; Zhao, Zhigang; Li, Xuefeng","Enantioselective synthesis of trifluoromethyl substituted cyclohexanones via an organocatalytic cascade Michael/aldol reaction.","Organic & biomolecular chemistry","2020","18","8","1607","1611","10.1039/d0ob00004c","","x-ray","1.54184","CuKα","","0.0851","0.0831","","","0.222","0.2261","","","","","","1.052","","","","has coordinates","249025","2020-10-21","18:00:00",""
"7157372","10.939","0.007","5.285","0.003","35.06","0.03","90","","95.01","0.02","90","","2019","2","173","","173","","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C20 H32 F6 -","- C20 H32 F6 -","- C80 H128 F24 -","4","1","","Al-Maharik, Nawaf; Cordes, David B.; Slawin, Alexandra M. Z.; Bühl, Michael; O'Hagan, David","Probing the helical integrity of multivicinal all-syn-fluoro alkanes.","Organic & biomolecular chemistry","2020","18","5","878","887","10.1039/c9ob02647a","","","1.54187","CuKα","","0.0875","0.0631","","","0.1541","0.1613","","","","","","0.894","","","","has coordinates","248785","2020-10-21","18:00:00",""
"7158108","7.179","0.002","15.131","0.006","26.209","0.011","90","","92.737","0.016","90","","2843.7","1.8","150","2","150.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C32 H26 Br N O4.5 -","- C32 H26 Br N O4.5 -","- C128 H104 Br4 N4 O18 -","4","1","","Tsou, Yun-Jie; Guan, Ren-You; Han, Jeng-Liang","Enantioselective organocatalytic vinylogous aldol-cyclization cascade reaction of 3-alkylidene oxindoles with <i>o</i>-quinones.","Organic & biomolecular chemistry","2021","19","26","5836","5843","10.1039/d1ob00888a","","","0.71075","MoKα","","0.1774","0.134","","","0.3476","0.3844","","","","","","1.399","","","","has coordinates,has disorder","268941","2021-09-06","12:29:56",""
"7158864","13.3918","0.0015","6.3858","0.0009","62.756","0.005","90","","94.619","0.009","90","","5349.3","1.1","190","2","190","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C29 H51.5 O1.75 -","- C29 H51.5 O1.75 -","- C232 H412 O14 -","8","2","","Churchman, Luke R.; Salisbury, Lauren J.; De Voss, James Joseph","Synthesis of Obtusifoliol and Analogues as CYP51 Substrates","Organic & Biomolecular Chemistry","2022","","","","","10.1039/D2OB01307J","","x-ray","1.54184","CuKα","","0.0832","0.0588","","","0.1298","0.1443","","","","","","1.039","","","","has coordinates","277701","2022-09-07","00:35:15",""
"7159418","19.2","0.002","5.3821","0.0005","32.153","0.004","90","","98.636","0.009","90","","3284.9","0.6","293","2","293","2","","","","","","","","4","I 1 2 1","I 2y","5","","1-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)-β-D-erythro-pentofuranosyl]-(R)-5-benzyloxyazepan-2-one","","- C34 H34 N O7 -","- C34 H34 N O7 -","- C136 H136 N4 O28 -","4","1","","Kurup, Harikrishnan M.; Kvach, Maksim V.; Harjes, Stefan; Jameson, Geoffrey B.; Harjes, Elena; Filichev, Vyacheslav V.","Seven-membered ring nucleobases as inhibitors of human cytidine deaminase and APOBEC3A.","Organic & biomolecular chemistry","2023","21","24","5117","5128","10.1039/d3ob00392b","","","1.54187","CuKα","","0.1303","0.0693","","","0.1842","0.2434","","","","","","0.914","","","","has coordinates","284661","2023-06-29","13:36:57",""
"7200396","24.866","0.005","5.1362","0.0008","24.893","0.005","90","","111.12","0.02","90","","2965.7","1","100","2","100","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C24 H38 N4 O8 S2 -","- C24 H38 N4 O8 S2 -","- C96 H152 N16 O32 S8 -","4","1","","Guha, Samit; Drew, Michael G. B.; Banerjee, Arindam","Solvent-induced dynamic single-crystal-to-single-crystal transformation of a synthetic peptide-based cyclic compound","CrystEngComm","2009","11","5","756","","10.1039/b814454k","","","0.71073","MoKα","","0.1186","0.0701","","","0.1128","0.1187","","","","","","0.951","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7203250","16.2521","0.0007","16.252","","15.5357","0.0007","90","","90","","90","","4103.4","0.3","100","2","100","2","","","","","","","","6","I 1 2 1","I 2y","5","5,10,15,20-Tetrakis(5'-methyl-2'-thienyl)porphyrin bis(trifluoroacetate)","","","- C44 H32 F6 N4 O4 S4 -","- C44 H32 F6 N4 O4 S4 -","- C176 H128 F24 N16 O16 S16 -","4","1","","Brückner, Christian; Foss, Paul C. D.; Sullivan, James O.; Pelto, Ryan; Zeller, Matthias; Birge, Robert R.; Crundwell, Guy","Origin of the bathochromically shifted optical spectra of meso-tetrathien-2'- and 3'-ylporphyrins as compared to meso-tetraphenylporphyrin.","Physical chemistry chemical physics : PCCP","2006","8","20","2402","2412","10.1039/b600010j","","","0.71073","MoKα","","0.0777","0.0775","","","0.1824","0.1825","","","","","","1.162","","","","has coordinates,has disorder","180363","2020-10-21","18:00:00",""
"7204496","9.656","0.003","9.089","0.003","18.142","0.006","90","","91.24","0.02","90","","1591.8","0.9","160","2","160","2","","","","","","","","3","I 1 2 1","I 2y","5","","","","- C42 H36 O5 -","- C42 H36 O5 -","- C84 H72 O10 -","2","0.5","","Carey, Kieran A.; Clegg, William; Elsegood, Mark R. J.; Golding, Bernard T.; Stuart Hill, M. N.; Maskill, Howard","Synthesis of highly hindered oxepins and an azepine from bis-trityl carbenium ions: structural characterisation by NMR and X-ray crystallography","Journal of the Chemical Society, Perkin Transactions 1","2002","","23","2673","","10.1039/b207108h","","","1.54184","CuKα","","0.0249","0.0245","","0.0646","0.0642","","","","1.027","1.027","1.027","","","","","has coordinates","180375","2020-10-21","18:00:00",""
"7204497","9.8515","0.0011","8.988","0.001","17.9926","0.0019","90","","91.406","0.004","90","","1592.7","0.3","160","2","160","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C42 H37 N O4 -","- C42 H37 N O4 -","- C84 H74 N2 O8 -","2","0.5","","Carey, Kieran A.; Clegg, William; Elsegood, Mark R. J.; Golding, Bernard T.; Stuart Hill, M. N.; Maskill, Howard","Synthesis of highly hindered oxepins and an azepine from bis-trityl carbenium ions: structural characterisation by NMR and X-ray crystallography","Journal of the Chemical Society, Perkin Transactions 1","2002","","23","2673","","10.1039/b207108h","","","1.54184","CuKα","","0.039","0.0388","","","0.105","0.1051","","","","","","1.067","","","","has coordinates","211332","2020-10-21","18:00:00",""
"7207831","7.313","0.0015","11.236","0.002","8.2171","0.0016","90","","97.26","0.03","90","","669.8","0.2","153","2","153","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- Mo3 Na2 O16 Te3 -","- Mo3 Na2 O16 Te3 -","- Mo6 Na4 O32 Te6 -","2","0.5","","Zhang, Wenlin; Sun, Jianfeng; Wang, Xiaoqing; Shen, Guangqiu; Shen, Dezhong","Crystal growth and optical properties of a noncentrosymmetric molybdenum tellurite, Na2Te3Mo3O16","CrystEngComm","2012","14","10","3490","","10.1039/c2ce06658k","","","0.71073","MoKα","","0.0307","0.0292","","","0.0641","0.0646","","","","","","1.073","","","","has coordinates","180409","2020-10-21","18:00:00",""
"7217672","20.3298","0.0003","9.17075","0.00012","24.619","0.0004","90","","112.723","0.0019","90","","4233.71","0.12","294.4","0.2","294.4","0.2","","","","","","","","3","I 1 2 1","I 2y","5","crotonlaevin G","","","- C22 H36 O5 -","- C22 H36 O5 -","- C176 H288 O40 -","8","2","","Huang, Hong-Li; Qi, Feng-Ming; Yuan, Ji-Cheng; Zhao, Cai-Gui; Yang, Jing-Wei; Fang, Fu-Hu; Wu, Quan-xiang; Gao, Kun; Yuan, Cheng-Shan","Labdane-Type Diterpenoids from Croton laevigatus","RSC Advances","2014","","","","","10.1039/C4RA04863F","","","1.54184","CuKα","","0.0422","0.0411","","","0.116","0.1181","","","","","","1.051","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"7219266","11.7307","0.0006","21.7103","0.0011","27.772","0.0013","90","","89.317","0.005","90","","7072.4","0.6","100","2","100","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C121 H168.5 Cl2 Co8 N2.5 O25.5 S8 -","- C116 H112.6 Cl2 Co8 N2 O22 S8 -","- C232 H225.2 Cl4 Co16 N4 O44 S16 -","2","0.5","","Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Pang, Jiandong; Hu, Falu; Bawaked, Salem M.; Mokhtar, Mohamed; Al-Thabaiti, Shaeel A.; Hong, Maochun","Bridging different Co4‒calix[4]arene building blocks into grids, cages and 2D polymers with chiral camphoric acid","CrystEngComm","2015","17","8","1750","","10.1039/C4CE02186J","","","1.54184","CuKα","","0.0972","0.0771","","","0.2223","0.2319","","","","","","1.093","","","","has coordinates","180523","2020-10-21","18:00:00",""
"7220231","19.2495","0.0004","10.09683","0.00017","34.277","0.0007","90","","105.887","0.002","90","","6407.6","0.2","120.01","0.1","120.01","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C23 H42 F6 N4 O4 S2 -","- C23 H42 F6 N4 O4 S2 -","- C184 H336 F48 N32 O32 S16 -","8","2","","Walst, Kelvin J.; Yunis, Ruhamah; Bayley, Paul; MacFarlane, Doug; Ward, Callum J.; Wang, Ruomeng; Curnow, Owen John","Synthesis and physical properties of tris(dialkylamino)cyclopropenium bistriflamide ionic liquids","RSC Adv.","2015","","","","","10.1039/C5RA05254H","","x-ray","1.54184","CuKα","","0.0431","0.0413","","","0.1094","0.1111","","","","","","1.027","","","","has coordinates","135772","2020-10-21","18:00:00",""
"7223218","13.412","0.003","10.469","0.002","29.031","0.007","90","","100.999","0.019","90","","4001.4","1.5","298","2","298","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C84 H74 Fe N7 O4 -","- C84 H74 Fe N7 O4 -","- C168 H148 Fe2 N14 O8 -","2","0.5","","Kumar, Pramod; Kumar, Vijay; Gupta, Rajeev","Arene-based Fluorescent Probes for the Selective Detection of Iron","RSC Adv.","2015","","","","","10.1039/C5RA20760F","","","0.71073","MoKα","","0.256","0.1191","","","0.2699","0.3413","","","","","","0.871","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7229224","16.7254","0.0003","4.87733","0.00007","14.9091","0.0002","90","","97.3744","0.0009","90","","1206.15","0.03","298","","298","","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C12 H26 Ca I2 N6 O8 -","- C12 H18 Ca I2 N6 O8 -","- C24 H36 Ca2 I4 N12 O16 -","2","0.5","","Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario","Ionic co-crystals of enantiopure and racemic histidine with calcium halides","CrystEngComm","2017","","","","","10.1039/C7CE01326D","powder diffraction","x-ray","1.5418","CuKα","","","","","","","","","0.0277","1.44467","","","","","","","has coordinates","201157","2020-10-21","18:00:00",""
"7232429","20.4259","0.0004","4.79492","0.00009","21.6606","0.0005","90","","102.636","0.002","90","","2070.07","0.08","293","2","293","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C15 H31.56 N4 O2 -","- C15 H31.7 N4 O2 -","- C60 H126.8 N16 O8 -","4","1","","Gorla, Lingaraju; Martí-Centelles, Vicente; Altava, Belén; Burguete, M. Isabel; Luis, Santiago V.","The role of the side chain in the conformational and self-assembly patterns of C2-symmetric Val and Phe pseudopeptidic derivatives","CrystEngComm","2019","21","14","2398","","10.1039/C8CE02088D","","x-ray","1.54184","CuKα","","0.0639","0.0613","","","0.1717","0.1775","","","","","","1.039","","","","has coordinates,has disorder","223650","2020-10-21","18:00:00",""
"7232433","12.6244","0.0003","15.2868","0.0004","38.1764","0.0008","90","","97.201","0.002","90","","7309.4","0.3","130","2","130","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C20 H18 F8 O10 Zn -","- C20 H18 F8 O10 Zn -","- C240 H216 F96 O120 Zn12 -","12","3","","Cheplakova, Anastasia M.; Kovalenko, Konstantin A.; Samsonenko, Denis G.; Vinogradov, Andrey S.; Karpov, Victor M.; Platonov, Vyacheslav E.; Fedin, Vladimir P.","Structural diversity of zinc(ii) coordination polymers with octafluorobiphenyl-4,4′-dicarboxylate based on mononuclear, paddle wheel and cuboidal units","CrystEngComm","2019","21","15","2524","","10.1039/C9CE00073A","","x-ray","0.71073","MoKα","","0.0393","0.0284","","","0.0709","0.0771","","","","","","1.044","","","","has coordinates","223682","2020-10-21","18:00:00",""
"7232537","18.96","0.003","6.7993","0.0011","29.935","0.005","90","","91.638","0.014","90","","3857.5","1.1","298","2","298","2","","","","","","","","5","I 1 2 1","I 2y","5","PRX-OXA","Paroxetine oxalate","","- C40 H44 F2 N2 O11 -","- C40 H42 F2 N2 O11 -","- C160 H168 F8 N8 O44 -","4","1","","Carvalho, Paulo S.; Diniz, Luan F.; Tenorio, Juan C.; Souza, Matheus S.; Franco, Chris H. J.; Rial, Rafael C.; Warszawski de Oliveira, Karla Regina; Nazario, Carlos E. D.; Ellena, Javier","Pharmaceutical paroxetine-based organic salts of carboxylic acids with optimized properties: the identification and characterization of potential novel API solid forms","CrystEngComm","2019","21","24","3668","","10.1039/C8CE02076K","","x-ray","0.71073","MoKα","","0.1338","0.0774","","","0.2097","0.2645","","","","","","1.021","","","","has coordinates","223475","2020-10-21","18:00:00",""
"7237805","20.73","0.002","4.899","0.0004","31.185","0.003","90","","107.945","0.011","90","","3013","0.5","293","2","293.15","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H42 N6 O4 -","- C30 H42 N6 O4 -","- C120 H168 N24 O16 -","4","1","","Wang, Man; Cheng, Caiqi; Li, Chunbo; Wu, Dehua; Song, Jintong; Wang, Jun; Zhou, Xiangge; Xiang, Haifeng; Liu, Jin","Smart, chiral, and nonconjugated cyclohexane-based bis-salicylaldehyde hydrazides: multi-stimuli-responsive, turn-on, ratiometric, and thermochromic fluorescence, single-crystal structures via DFT calculations","Journal of Materials Chemistry C","2019","7","22","6767","","10.1039/C9TC01337G","","x-ray","0.71073","MoKα","","0.0769","0.052","","","0.1142","0.1317","","","","","","1.007","","","","has coordinates","238623","2020-10-21","18:00:00",""
"7237807","20.776","0.004","4.8989","0.0006","31.193","0.007","90","","108.04","0.02","90","","3018.7","1","293","2","293.15","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C30 H42 N6 O4 -","- C30 H42 N6 O4 -","- C120 H168 N24 O16 -","4","1","","Wang, Man; Cheng, Caiqi; Li, Chunbo; Wu, Dehua; Song, Jintong; Wang, Jun; Zhou, Xiangge; Xiang, Haifeng; Liu, Jin","Smart, chiral, and nonconjugated cyclohexane-based bis-salicylaldehyde hydrazides: multi-stimuli-responsive, turn-on, ratiometric, and thermochromic fluorescence, single-crystal structures via DFT calculations","Journal of Materials Chemistry C","2019","7","22","6767","","10.1039/C9TC01337G","","x-ray","0.71073","MoKα","","0.0829","0.052","","","0.1225","0.1443","","","","","","1.026","","","","has coordinates","238623","2020-10-21","18:00:00",""
"7239860","20.281","0.009","5.226","0.003","22.662","0.01","90","","105.39","0.05","90","","2316","2","293","2","293","2","","","","","","","synthesis","4","I 1 2 1","I 2y","5","","","","- C23 H28 N2 O5 -","- C23 H28 N2 O5 -","- C92 H112 N8 O20 -","4","1","","Chetia, Monikha; Debnath, Swapna; Chowdhury, Sumit; Chatterjee, Sunanda","Self-assembly and multifunctionality of peptide organogels: oil spill recovery, dye absorption and synthesis of conducting biomaterials","RSC Advances","2020","10","9","5220","5233","10.1039/C9RA10395C","","x-ray","0.71073","MoKα","","0.155","0.0829","","","0.1971","0.2285","","","","","","0.919","","","","has coordinates","258094","2020-10-21","18:00:00",""
"7240127","18.197","0.002","18.1795","0.0016","23.1831","0.0019","90","","100.957","0.006","90","","7529.4","1.2","123","2","123","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C124 H144 N16 O8 -","- C124 H144 N16 O8 -","- C248 H288 N32 O16 -","2","0.5","","Zhang, Lei; Liang, Rongran; Hang, Cheng; Wang, Haiying; Sun, Lin; Xu, Lei; Liu, Dairong; Zhang, Zhenyi; Zhang, Xingmin; Chang, Feifan; Zhao, Shengyu; Huang, Wei","A facile solution-phase synthetic approach for constructing phenol-based porous organic cages and covalent organic frameworks","Green Chemistry","2020","22","8","2498","2504","10.1039/C9GC04033A","","","0.71073","MoKα","","0.1025","0.0656","","","0.1575","0.1698","","","","","","1.012","","","","has coordinates","257580","2020-10-21","18:00:00",""
"7240375","19.0337","0.0007","16.6107","0.0005","43.9445","0.0016","90","","93.491","0.002","90","","13867.8","0.8","120","2","119.98","","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C48 H60 Cs5.5 Mo10 Na6 O102 P4 -","- C48 H60 Cs5.5 Mo10 Na6 O102 P4 -","- C192 H240 Cs22 Mo40 Na24 O408 P16 -","4","1","","Yang, Peng; Alshankiti, Buthainah; Khashab, Niveen M.","Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations","CrystEngComm","2020","","","","","10.1039/D0CE00397B","","","0.71073","MoKα","","0.0325","0.032","","","0.0904","0.0907","","","","","","1.034","","","","has coordinates,has disorder","251064","2020-10-21","18:00:00",""
"7240378","36.048","0.002","16.1202","0.0009","47.517","0.003","90","","111.956","0.004","90","","25609","3","130","2","130.15","","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C96 H110 K20 Mo20 Na1.5 O193 P8 -","- C96 H110 K20 Mo20 Na1.5 O193 P8 -","- C384 H440 K80 Mo80 Na6 O772 P32 -","4","1","","Yang, Peng; Alshankiti, Buthainah; Khashab, Niveen M.","Intrinsically porous molecular building blocks for metal organic frameworks tailored by the bridging effect of counter cations","CrystEngComm","2020","","","","","10.1039/D0CE00397B","","","0.71073","MoKα","","0.0454","0.0449","","","0.1223","0.1226","","","","","","1.067","","","","has coordinates,has disorder","251064","2020-10-21","18:00:00",""
"7240695","12.7286","0.0003","13.6712","0.0003","15.1669","0.0004","90","","113.349","0.003","90","","2423.14","0.11","100","2","100","2","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C12 H17 N3 O -","- C12 H17 N3 O -","- C96 H136 N24 O8 -","8","2","","Al-Taie, Zahraa S.; Anetts, Simon R.; Christensen, Jeppe; Coles, Simon J.; Horton, Peter N.; Evans, Daniel M.; Jones, Leigh F.; de Kleijne, Frank F. J.; Ledbetter, Shaun M.; Mehdar, Yassin T. H.; Murphy, Patrick J.; Wilson, Jack A.","Proline derived guanidine catalysts forge extensive H-bonded architectures: a solution and solid state study","RSC Advances","2020","10","38","22397","22416","10.1039/C9RA07508A","","x-ray","1.54184","CuKα","","0.0369","0.0357","","","0.097","0.098","","","","","","1.051","","","","has coordinates,has disorder","258138","2020-10-21","18:00:00",""
"7243420","20.206","0.007","6.6378","0.0019","20.461","0.005","90","","116.74","0.02","90","","2450.8","1.3","298","","298","","","","","","","","","4","I 1 2 1","I 2y","5","","","","- C25 H32 N2 O7 -","- C25 H32 N2 O7 -","- C100 H128 N8 O28 -","4","1","","Divya, Indira S.; Amrutha, Surendran; SeethaLekshmi, Sunil; Varughese, Sunil","Molecular salts of quinine: a crystal engineering route to enhance the aqueous solubility","CrystEngComm","2021","23","39","6942","6951","10.1039/D1CE00791B","","","0.71073","MoKα","","0.0927","0.0708","","","0.1952","0.2094","","","","","","1.003","","","","has coordinates","270433","2021-11-06","19:52:39",""
"7243578","21.8237","0.0009","6.3425","0.0002","23.2717","0.0009","90","","112.529","0.004","90","","2975.4","0.2","113.15","","113.15","","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C31 H38 N O7.5 S2 -","- C31 H38 N O7.5 S2 -","- C124 H152 N4 O30 S8 -","4","1","","Chen, Yifu; Jing, Bo; Chang, Zewei; Gong, Junbo","Desolvation induced crystal jumping: reversible hydration and dehydration of a spironolactone–saccharin cocrystal with water as the jumping-mate","CrystEngComm","2021","23","39","6838","6842","10.1039/D1CE00830G","","x-ray","0.71073","MoKα","","0.0695","0.0565","","","0.1375","0.1512","","","","","","1.031","","","","has coordinates","270429","2021-11-06","19:51:41",""
"7244524","16.8521","0.0004","11.9552","0.0002","26.6656","0.0006","90","","108.107","0.003","90","","5106.3","0.2","293","2","293","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C16 H19.67 N3 O4.33 S -","- C16 H19.6667 N3 O4.33333 S -","- C192 H236 N36 O52 S12 -","12","3","","Ji, Xiongtao; Wang, Jingkang; Wang, Ting; Huang, Xin; Li, Xin; Wang, Na; Huang, Yunhai; Li, Rui; Zhao, Bugui; Zhang, Tao; Hao, Hongxun","Understanding the role of solvent in regulating the crystal habit","CrystEngComm","2022","24","12","2226","2240","10.1039/D1CE01486B","","","1.54184","CuKα","","0.0555","0.053","","","0.1478","0.1515","","","","","","1.035","","","","has coordinates","274976","2022-05-05","20:32:43",""
"7245754","24.533","0.0002","5.04577","0.00004","30.1674","0.0003","90","","109.516","0.001","90","","3519.82","0.06","100","0.1","100.15","","","","","","","","","4","I 1 2 1","I 2y","5","","diethyl 2-acetamido-2-(cyclopropylmethyl)malonate","","- C21 H21 N O4 -","- C21 H21 N O4 -","- C168 H168 N8 O32 -","8","2","","Bojarska, Joanna; Wolf, Wojciech M.; Fruziński, Andrzej; Kaczmarek, Krzysztof; Lesnikowski, Zbigniew J.; Kraj, Agata; Zielenkiewicz, Piotr; Madura, Izabela Dorota; Borowiecki, Paweł; Remko, Milan; Breza, Martin","Supramolecular synthon hierarchy in cyclopropyl-containing peptide-derived compounds","CrystEngComm","2022","","","","","10.1039/D2CE01231F","","","1.54184","CuKα","","0.0267","0.0254","","","0.0648","0.0655","","","","","","1.037","","","","has coordinates","278944","2022-11-04","23:34:26",""
"7245842","10.1024","0.0002","10.91929","0.00018","13.0659","0.0003","90","","106.645","0.002","90","","1380.92","0.05","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 N2 Ni O2 -","- C30 H24 Br4 N2 Ni O2 -","- C60 H48 Br8 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","0.71073","MoKα","","0.0352","0.0335","","","0.0841","0.0856","","","","","","1.028","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245843","10.1101","0.0002","10.85749","0.00019","13.0218","0.0003","90","","107.285","0.002","90","","1364.85","0.05","160","1","160","1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 N2 Ni O2 -","- C30 H24 Br2 Cl2 N2 Ni O2 -","- C60 H48 Br4 Cl4 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","0.71073","MoKα","","0.0134","0.0131","","","0.0334","0.0335","","","","","","1.045","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245844","9.98147","0.00015","10.86524","0.00017","12.8851","0.0002","90","","106.697","0.0017","90","","1338.48","0.04","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl4 N2 Ni O2 -","- C30 H24 Cl4 N2 Ni O2 -","- C60 H48 Cl8 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","1.54184","CuKα","","0.0225","0.0219","","","0.0571","0.0573","","","","","","1.058","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245845","10.0967","0.0001","10.85","0.0001","13.0172","0.0002","90","","107.314","0.001","90","","1361.41","0.03","160","1","160","1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 N2 Ni O2 -","- C30 H24 Br2 Cl2 N2 Ni O2 -","- C60 H48 Br4 Cl4 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","0.71073","MoKα","","0.0141","0.0136","","","0.0325","0.0327","","","","","","1.064","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245846","10.1059","0.0001","10.9312","0.0001","13.0682","0.0001","90","","106.621","0.001","90","","1383.32","0.02","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 N2 Ni O2 -","- C30 H24 Br4 N2 Ni O2 -","- C60 H48 Br8 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","1.54184","CuKα","","0.0174","0.0174","","","0.0461","0.0461","","","","","","1.073","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7245847","9.9679","0.0002","10.8655","0.0002","12.8831","0.0004","90","","106.713","0.003","90","","1336.38","0.06","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl4 N2 Ni O2 -","- C30 H24 Cl4 N2 Ni O2 -","- C60 H48 Cl8 N4 Ni2 O4 -","2","0.5","","Saadati, Arezoo; Amiri Rudbari, Hadi; Aryaeifar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Haj Hassani Sohi, Takin; Janiak, Christoph; Enamullah, Mohammed","Experimental and computational studies on pseudotetrahedral nickel(ii)-(S or R)-dihalogen-salicylaldiminates with Δ- or Λ-chirality induction at-metal","CrystEngComm","2023","25","3","365","377","10.1039/D2CE01311H","","x-ray","0.71073","MoKα","","0.0272","0.0256","","","0.0647","0.0659","","","","","","1.054","","","","has coordinates","281463","2023-03-04","18:22:31",""
"7702311","15.667","0.002","9.1628","0.0005","16.4418","0.0011","90","","90.525","0.01","90","","2360.2","0.4","220","0.2","220","0.2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C38 H32 Cl6 N10 Na2 Ni2 O7 -","- C38 H32 Cl6 N10 Na2 Ni2 O7 -","- C76 H64 Cl12 N20 Na4 Ni4 O14 -","2","0.5","","Brechin, Euan K.; Gilby, Liam M.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.","Heterobimetallic nickel‒sodium and cobalt‒sodium complexes of pyridonate ligands","Journal of the Chemical Society, Dalton Transactions","1998","","16","2657","","10.1039/a803442g","","","1.54184","CuKα","","0.037","0.0338","","0.0882","0.085","","","","1.038","1.053","1.053","","","","","has coordinates","243824","2020-10-21","18:00:00",""
"7704566","10.427","0.002","10.778","0.002","13.058","0.003","90","","106.74","0.03","90","","1405.3","0.5","298","2","298","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 Cu N2 O2 -","- C30 H24 Br4 Cu N2 O2 -","- C60 H48 Br8 Cu2 N4 O4 -","2","0.5","","Kordestani, Nazanin; Amiri Rudbari, Hadi; Bruno, Giuseppe; Rosario, Scopelliti; Braun, Jason D.; Herbert, David E.; Blacque, Olivier; Correia, Isabel; Zaman, Mohammad Al-Moktadir; Bindu, Mortuza Mamun; Janiak, Christoph; Enamullah, Mohammed","Solid-state to solution helicity inversion of pseudotetrahedral chiral copper(ii) complexes with 2,4-dihalo-salicylaldiminate ligands.","Dalton transactions (Cambridge, England : 2003)","2020","49","24","8247","8264","10.1039/d0dt01649g","","","0.71073","MoKα","","0.0207","0.0185","","","0.0424","0.043","","","","","","1.037","","","","has coordinates","253862","2020-10-21","18:00:00",""
"7704568","10.33616","0.00017","10.64041","0.00015","13.0212","0.0002","90","","107.555","0.0017","90","","1365.39","0.04","140","0.1","140","0.1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 Cu N2 O2 -","- C30 H24 Br2 Cl2 Cu N2 O2 -","- C60 H48 Br4 Cl4 Cu2 N4 O4 -","2","0.5","","Kordestani, Nazanin; Amiri Rudbari, Hadi; Bruno, Giuseppe; Rosario, Scopelliti; Braun, Jason D.; Herbert, David E.; Blacque, Olivier; Correia, Isabel; Zaman, Mohammad Al-Moktadir; Bindu, Mortuza Mamun; Janiak, Christoph; Enamullah, Mohammed","Solid-state to solution helicity inversion of pseudotetrahedral chiral copper(ii) complexes with 2,4-dihalo-salicylaldiminate ligands.","Dalton transactions (Cambridge, England : 2003)","2020","49","24","8247","8264","10.1039/d0dt01649g","","x-ray","1.54184","CuKα","","0.0248","0.0247","","","0.0654","0.0654","","","","","","1.06","","","","has coordinates","253862","2020-10-21","18:00:00",""
"7705019","13.8138","0.0006","5.1262","0.0002","17.0635","0.0007","90","","112.374","0.005","90","","1117.34","0.09","100","0.1","100","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C6 H16 N4 O5.5 V -","- C6 H16 N4 O5.5 V -","- C24 H64 N16 O22 V4 -","4","1","","Deng, Lan; Zhou, Zhao-Hui","Spontaneous conversions of glutamine, histidine and arginine into α-hydroxycarboxylates with NH<sub>4</sub>VO<sub>3</sub> or V<sub>2</sub>O<sub>5</sub>.","Dalton transactions (Cambridge, England : 2003)","2020","49","34","11921","11930","10.1039/d0dt02150d","","x-ray","1.54184","CuKα","","0.0471","0.04","","","0.1048","0.1165","","","","","","1.115","","","","has coordinates","256114","2020-10-21","18:00:00",""
"7706426","12.8106","0.0013","10.2674","0.0013","18.4561","0.0018","90","","106.473","0.01","90","","2327.9","0.5","150.01","0.1","150.01","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C12 H27 N2 Nb2 O8 -","- C12 H27 N2 Nb2 O8 -","- C48 H108 N8 Nb8 O32 -","4","1","","Neto, Antonio de Brito Santiago; Alves da Cruz, Márcia Gabriely; Jeanneau, Erwann; Oliveira, Alcineia Conceição; Essayem, Nadine; Mishra, Shashank","Designed sol-gel precursors for atomically dispersed Nb and Pb within TiO<sub>2</sub> as catalysts for dihydroxyacetone transformation.","Dalton transactions (Cambridge, England : 2003)","2021","50","5","1604","1609","10.1039/d0dt03726e","","x-ray","0.71073","MoKα","","0.0979","0.0809","","","0.2233","0.2488","","","","","","1.086","","","","has coordinates","262619","2021-03-05","01:58:47",""
"7707769","9.9913","0.0002","9.9535","0.0002","29.2374","0.0006","90","","97.299","0.002","90","","2884.05","0.1","173","0.1","173","0.1","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C28 H30 Fe2 N2 O6 -","- C28 H30 Fe2 N2 O6 -","- C112 H120 Fe8 N8 O24 -","4","1","","Zong, Zhaohui; Zhang, Heng; Hao, Aiyou; Xing, Pengyao","The origin of supramolecular chirality in 1-ferrocenyl amino acids.","Dalton transactions (Cambridge, England : 2003)","2021","50","28","9695","9699","10.1039/d1dt01905h","","x-ray","1.54184","CuKα","","0.0458","0.0413","","","0.1091","0.1116","","","","","","1.101","","","","has coordinates","268713","2021-09-06","10:55:07",""
"7708141","10.3417","0.0009","7.0909","0.0006","13.9107","0.0012","90","","102.76","0.008","90","","994.91","0.15","298","2","298","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C18 H26 N2 S2 Sn -","- C18 H26 N2 S2 Sn -","- C36 H52 N4 S4 Sn2 -","2","0.5","","Tyagi, Adish; Karmakar, Gourab; Mandal, B. P.; Dutta Pathak, Dipa; Wadawale, Amey; Kedarnath, G.; Srivastava, A. P.; Jain, Vimal K.","Di-<i>tert</i>-butyltin(IV) 2-pyridyl and 4,6-dimethyl-2-pyrimidyl thiolates: versatile single source precursors for the preparation of SnS nanoplatelets as anode material for lithium ion batteries.","Dalton transactions (Cambridge, England : 2003)","2021","50","37","13073","13085","10.1039/d1dt01142a","","x-ray","0.71073","MoKα","","0.0251","0.0244","","","0.0558","0.0562","","","","","","1.021","","","","has coordinates,has disorder","269698","2021-10-06","15:29:06",""
"7708460","23.0626","0.0007","13.2138","0.0003","19.8116","0.0008","90","","105.73","0.004","90","","5811.4","0.3","293","2","293","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C52 H68 Cu4 N4 O12 S4 -","- C52 H68 Cu4 N4 O12 S4 -","- C208 H272 Cu16 N16 O48 S16 -","4","1","","Hou, Xiao-Xiao; Ren, Ya-Ping; Luo, Zhao-Hui; Jiang, Bing-Li; Lu, Tian-Tian; Huang, Fu-Ping; Qin, Xiu-Ying","Two novel chiral tetranucleate copper-based complexes: syntheses, crystal structures, inhibition of angiogenesis and the growth of human breast cancer in vitro and in vivo","Dalton Transactions","2021","","","","","10.1039/D1DT02033A","","x-ray","0.71073","MoKα","","0.0974","0.0522","","","0.1064","0.1323","","","","","","1.027","","","","has coordinates,has disorder","269380","2021-09-29","23:08:13",""
"7708861","17.7401","0.0002","9.0881","0.0001","33.673","0.0003","90","","100.215","0.001","90","","5342.84","0.1","100.1","0.4","100.1","0.4","","","","","","","","8","I 1 2 1","I 2y","5","","","","- C52.6 H65.2 Cl1.2 F40 Ge4 O36 P8 S12 -","- C52.6 H65.2 Cl1.2 F40 Ge4 O36 P8 S12 -","- C105.2 H130.4 Cl2.4 F80 Ge8 O72 P16 S24 -","2","0.5","","King, Rhys; Levason, William; Reid, Gillian","Neutral and cationic germanium(IV) fluoride complexes with phosphine coordination – synthesis, spectroscopy and structures","Dalton Transactions","2021","","","","","10.1039/D1DT03339E","","x-ray","0.71073","MoKα","","0.0377","0.0321","","","0.0657","0.0681","","","","","","1.037","","","","has coordinates","270707","2021-11-17","00:15:46",""
"7709192","10.2155","0.0003","10.9297","0.0003","12.9935","0.0003","90","","106.622","0.003","90","","1390.13","0.07","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 N2 O2 Zn -","- C30 H24 Br4 N2 O2 Zn -","- C60 H48 Br8 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0138","0.0134","","","0.033","0.0332","","","","","","1.058","","","","has coordinates","271644","2021-12-28","23:47:48",""
"7709193","10.2247","0.0002","10.894","0.0003","12.9214","0.0003","90","","107.216","0.003","90","","1374.8","0.06","160","1","160","1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 N2 O2 Zn -","- C30 H24 Br2 Cl2 N2 O2 Zn -","- C60 H48 Br4 Cl4 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","1.54184","CuKα","","0.0224","0.0222","","","0.0587","0.0589","","","","","","1.057","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709194","10.21573","0.00014","10.8824","0.00013","12.90981","0.00018","90","","107.218","0.0014","90","","1370.89","0.03","160","1","160","1","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C30 H24 Br2 Cl2 N2 O2 Zn -","- C30 H24 Br2 Cl2 N2 O2 Zn -","- C60 H48 Br4 Cl4 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0186","0.0185","","","0.0472","0.0473","","","","","","1.056","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709195","10.08126","0.00012","10.86962","0.00012","12.7656","0.00016","90","","106.563","0.0013","90","","1340.81","0.03","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl4 N2 O2 Zn -","- C30 H24 Cl4 N2 O2 Zn -","- C60 H48 Cl8 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0192","0.0189","","","0.0511","0.0512","","","","","","1.066","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709196","10.089","0.0003","10.8821","0.0003","12.7748","0.0003","90","","106.586","0.003","90","","1344.18","0.07","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Cl4 N2 O2 Zn -","- C30 H24 Cl4 N2 O2 Zn -","- C60 H48 Cl8 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0265","0.0238","","","0.0558","0.0572","","","","","","1.034","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709197","10.2179","0.0003","10.9275","0.0003","12.9953","0.0004","90","","106.617","0.003","90","","1390.41","0.07","160","1","160","1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C30 H24 Br4 N2 O2 Zn -","- C30 H24 Br4 N2 O2 Zn -","- C60 H48 Br8 N4 O4 Zn2 -","2","0.5","","Amiri Rudbari, Hadi; Saadati, Arezoo; Ariaeefar, Mahnaz; Blacque, Olivier; Correia, Isabel; Islam, Mohammad Khairul; Woschko, Dennis; Janiak, Christoph; Enamullah, Mohammed","Pseudotetrahedral Zn(II)-(R or S)-dihalogen-salicylaldiminato complexes with Λ- or Δ-chirality induction at-metal","Dalton Transactions","2022","","","","","10.1039/D1DT04220C","","x-ray","0.71073","MoKα","","0.0193","0.018","","","0.0416","0.0418","","","","","","0.997","","","","has coordinates","271644","2021-12-28","23:47:49",""
"7709542","21.2421","0.0012","7.12","0.0003","22.4062","0.001","90","","115.875","0.006","90","","3049.1","0.3","293","2","293","2","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C24 H22 Cl4 Cu N7 O7 -","- C24 H22 Cl4 Cu N7 O7 -","- C96 H88 Cl16 Cu4 N28 O28 -","4","1","","Chen, Yating; Zhang, Shaonan; Wang, Zhen-Feng; Wei, Qingmin; Zhang, Shuhua","Discovery of thirteen cobalt (II) and copper (II) salicylaldehyde Schiff base complexes that induce apoptosis and autophagy in human lung adenocarcinoma A549/DDP cells and that can overcome cisplatin resistance in vitro and in vivo","Dalton Transactions","2022","","","","","10.1039/D1DT03749H","","","0.71073","MoKα","","0.0964","0.0586","","","0.121","0.1462","","","","","","1.056","","","","has coordinates","272994","2022-02-16","23:54:39",""
"7709548","22.6667","0.001","7.2097","0.0004","21.1442","0.0013","90","","115.478","0.006","90","","3119.4","0.3","298","2","298","2","","","","","","","","7","I 1 2 1","I 2y","5","","","","- C24 H22 Br2 Cl2 Cu N7 O7 -","- C24 H22 Br2 Cl2 Cu N7 O7 -","- C96 H88 Br8 Cl8 Cu4 N28 O28 -","4","1","","Chen, Yating; Zhang, Shaonan; Wang, Zhen-Feng; Wei, Qingmin; Zhang, Shuhua","Discovery of thirteen cobalt (II) and copper (II) salicylaldehyde Schiff base complexes that induce apoptosis and autophagy in human lung adenocarcinoma A549/DDP cells and that can overcome cisplatin resistance in vitro and in vivo","Dalton Transactions","2022","","","","","10.1039/D1DT03749H","","","0.71073","MoKα","","0.0686","0.0439","","","0.0908","0.1021","","","","","","1.007","","","","has coordinates","272994","2022-02-16","23:54:40",""
"7712415","25.8902","0.0007","9.1717","0.0002","26.1158","0.0006","90","","119.476","0.003","90","","5398.7","0.3","100","0.1","100","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C48 H60 F12 N4 O12 Zn2 -","- C48 H60 F12 N4 O12 Zn2 -","- C192 H240 F48 N16 O48 Zn8 -","4","1","","Essien, Nsikak B.; Galvácsi , Antal Tamás; Kállay, Csilla; Al-Hilaly, Youssra Kareem; Gonzalez-Mendez, Ramon; Akien, Geoffrey; Tizzard, Graham J.; Coles, Simon; Besora, Maria; Kostakis, George E.","Fluorine-based Zn salan complexes","Dalton Transactions","2023","","","","","10.1039/D2DT04082D","","x-ray","1.54178","CuKα","","0.0948","0.0823","","","0.2211","0.235","","","","","","1.07","","","","has coordinates,has disorder","281145","2023-02-25","08:44:32",""
"7712489","25.8439","0.0002","10.5505","0.0001","28.3697","0.0002","90","","101.678","0.001","90","","7575.34","0.11","123","2","123","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C91 H85 Cl3 N4 O2 -","- C91 H85 Cl3 N4 O2 -","- C364 H340 Cl12 N16 O8 -","4","1","","Dissanayake, Deepamali; Forsyth, Craig M.; Vidovic, Dragoslav","Synthesis, Characterisation and Reactivity studies of Chiral β-Diketiminate-like Supported Aluminium Lewis Acid Complexes Towards Difficult Diels Alder Cycloadditions","Dalton Transactions","2023","","","","","10.1039/D3DT00206C","","","1.54184","CuKα","","0.0529","0.0513","","","0.1285","0.1295","","","","","","1.045","","","","has coordinates,has disorder","281243","2023-03-02","08:43:10",""
"7712494","12.7756","0.0002","9.9253","0.0002","30.1239","0.0005","90","","98.056","0.002","90","","3782.07","0.12","123","2","123.15","","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C45 H40 Al Cl2 N2 O -","- C45 H40 Al Cl2 N2 O -","- C180 H160 Al4 Cl8 N8 O4 -","4","1","","Dissanayake, Deepamali; Forsyth, Craig M.; Vidovic, Dragoslav","Synthesis, Characterisation and Reactivity studies of Chiral β-Diketiminate-like Supported Aluminium Lewis Acid Complexes Towards Difficult Diels Alder Cycloadditions","Dalton Transactions","2023","","","","","10.1039/D3DT00206C","","","0.71073","MoKα","","0.0371","0.0329","","","0.0824","0.0845","","","","","","1.052","","","","has coordinates,has disorder","281243","2023-03-02","08:43:11",""
"7715686","8.6981","0.0002","13.2756","0.0004","18.4773","0.0004","90","","98.763","0.002","90","","2108.71","0.09","99.99","0.1","99.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","R-CuI","","- C20 H20 Cu2 I2 N2 O2 -","- C20 H20 Cu2 I2 N2 O2 -","- C80 H80 Cu8 I8 N8 O8 -","4","1","","Wu, Zhi-Yuan; Yu, Mu-Xin; Zhang, Zi-Qing; Jiang, Jia-Xin; Liu, Ting; Jiang, Fei-Long; Chen, Lian; Hong, Mao-Chun","1D Cu(I)-based chiral organic-inorganic hybrid material with second harmonic generation and circular polarized luminescence.","Dalton transactions (Cambridge, England : 2003)","2024","53","17","7315","7320","10.1039/d4dt00735b","","x-ray","1.54184","CuKα","","0.0248","0.0235","","","0.06","0.0605","","","","","","1.007","","","","has coordinates","291607","2024-05-05","02:37:23",""
"7715687","8.6998","0.0004","13.2495","0.0005","18.6513","0.0008","90","","98.923","0.004","90","","2123.88","0.16","149.99","0.1","149.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C20 H20 Cu2 I2 N2 O2 -","- C20 H20 Cu2 I2 N2 O2 -","- C80 H80 Cu8 I8 N8 O8 -","4","1","","Wu, Zhi-Yuan; Yu, Mu-Xin; Zhang, Zi-Qing; Jiang, Jia-Xin; Liu, Ting; Jiang, Fei-Long; Chen, Lian; Hong, Mao-Chun","1D Cu(I)-based chiral organic-inorganic hybrid material with second harmonic generation and circular polarized luminescence.","Dalton transactions (Cambridge, England : 2003)","2024","53","17","7315","7320","10.1039/d4dt00735b","","x-ray","1.54184","CuKα","","0.0346","0.034","","","0.0874","0.0883","","","","","","1.059","","","","has coordinates","291607","2024-05-05","02:37:33",""
"8105061","15.7815","0.0013","4.3242","0.0003","12.4658","0.0009","90","","106.301","0.008","90","","816.5","0.11","113.25","0.1","113.25","","","","","","","","","4","I 1 2 1","I 2y","5","","Bis(imidazole-1-yl)methane","","- C7 H10 N4 O -","- C7 H10 N4 O -","- C28 H40 N16 O4 -","4","1","","Wang, Yong; Yuan, Jun; Cao, Duanlin; Wang, Jianlong; Chen, Lizhen","The crystal structure of bis(imidazole-1-yl)methane monohydrate, C7H10N4O","Zeitschrift für Kristallographie - New Crystal Structures","2019","235","1","215","216","10.1515/ncrs-2019-0581","","","0.71073","MoKα","","0.0566","0.0473","","","0.0967","0.1067","","","","","","1.065","","","","has coordinates","274675","2022-04-26","07:40:56",""
"8105743","14.0477","0.0004","8.914","0.0002","27.6199","0.0006","90","","93.06","0.002","90","","3453.67","0.15","290","2","290","2","","","","","","","","5","I 1 2 1","I 2y","5","","","","- C10 H16 Cl6 N2 Sn -","- C10 H16 Cl6 N2 Sn -","- C80 H128 Cl48 N16 Sn8 -","8","2","","Wolke, Marie Barbara; Reiss, Guido J.","The pseudosymmetric crystal structure of 3-((1R,2S)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium hexachloridostannate(IV), C10H16N2SnCl6","Zeitschrift für Kristallographie - New Crystal Structures","2022","237","4","535","538","10.1515/ncrs-2022-0010","","","0.71073","MoKα","","0.0545","0.0395","","","0.0755","0.0858","","","","","","1.08","","","","has coordinates","277580","2022-09-02","07:21:35",""
"9005521","12.035","","6.9294","","12.6705","","90","","90.266","","90","","1056.65","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H O4.5 S -","- Ca O4.5 S -","- Ca12 O54 S12 -","12","3","","Ballirano, P.; Maras, A.; Meloni, S.; Caminiti, R.","The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate","European Journal of Mineralogy","2001","13","","985","993","10.1127/0935-1221/2001/0013/0985","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9007633","10.226","","10.422","","9.884","","90","","88.19","","90","","1052.86","","","","","","","","","","","","basaltic rock at Howenegg in Hegau, southern West Germany","6","I 1 2 1","I 2y","5","","","Amicite","- Al2 H6 K Na O10.765 Si2 -","- Al2 H5.53 K Na O10.765 Si2 -","- Al8 H22.12 K4 Na4 O43.06 Si8 -","4","1","","Alberti, A.; Vezzalini, G.","The crystal structure of amicite, a zeolite","Acta Crystallographica, Section B","1979","35","","2866","2869","10.1107/S0567740879010852","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:09",""
"9009479","18.667","","4.94","","18.405","","90","","101.5","","90","","1663.15","","","","","","","","","","","","Tolbachik Main Fracture Eruption, Kamchatka Peninsula, Russia","6","I 1 2 1","I 2y","5","","","Klyuchevskite","- Al0.18 Cu3 Fe0.82 K3 O18 S4 -","- Al0.18 Cu3 Fe0.82 K3 O18 S4 -","- Al0.72 Cu12 Fe3.28 K12 O72 S16 -","4","1","","Gorskaya, M. G.; Filatov, S. K.; Rozhdestvenskaya, I. V.; Vergasova, L. P.","The crystal structure of klyuchevskite, K3Cu3(Fe,Al)O2(SO4)4, a new mineral from Kamchatka volcanic sublimates","Mineralogical Magazine","1992","56","","411","416","10.1180/minmag.1992.056.384.14","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:31",""
"9011839","5.05","","10.89","","5.27","","90","","94.5","","90","","288.928","","","","","","","","","","annealed at T = 1000 C for t = 15 min","","Ural Mountains, Russia","4","I 1 2 1","I 2y","5","","","Fergusonite-(Y)","- Nb O4 Y0.85 Yb0.15 -","- Nb O4 Y0.85 Yb0.15 -","- Nb4 O16 Y3.4 Yb0.6 -","4","1","","Komkov, A. I.","The structure of natural fergusonite, and of a polymorphic modification Sample: annealed at T = 1000 C for t = 15 min","Soviet Physics Crystallography","1959","4","","796","800","","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""
"9012208","12.0317","","6.9272","","12.6711","","90","","90.27","","90","","1056.07","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H O4.5 S -","- Ca O4.5 S -","- Ca12 O54 S12 -","12","3","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH1, X-ray diffraction","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9012209","12.0317","","6.9269","","12.6712","","90","","90.27","","90","","1056.04","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H O4.5 S -","- Ca H O4.5 S -","- Ca12 H12 O54 S12 -","12","3","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH1, neutron Diffraction","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9012210","11.9845","","6.9292","","12.7505","","90","","90","","90","","1058.84","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H1.33333 O4.6 S -","- Ca O4.6 S -","- Ca12 O55.2 S12 -","12","3","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH2, X-ray diffraction","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9012211","11.9845","","6.9292","","12.7505","","90","","90","","90","","1058.84","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca H1.2 O4.6 S -","- Ca H1.2 O4.6 S -","- Ca12 H14.4 O55.2 S12 -","12","3","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France Sample: SH2, neutron Diffraction","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","200438","2020-10-21","18:00:00",""
"9012686","3.81","","3.81","","35.764","","90","","90","","90","","519.154","","","","","","","","","","","","Synthetic","3","I 1 2 1","I 2y","5","","","Tantite","- O7.5 Sc0.06 Ta2.94 -","- O7.5 Sc0.06 Ta2.94 -","- O30 Sc0.24 Ta11.76 -","4","1","","Stephenson, N. C.; Roth, R. S.","The crystal structure of the high temperature form of Ta2O2","Journal of Solid State Chemistry","1971","3","","145","153","10.1016/0022-4596(71)90018-1","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9014802","18.772","","4.967","","18.468","","90","","101.66","","90","","1686.43","","","","","","","","","","","","Great Tolbachik Fissure Eruption,","6","I 1 2 1","I 2y","5","","","Alumoklyuchevskite","- Al0.64 Cu3 Fe0.36 K3 O18 S4 -","- Al2.56 Cu12 Fe1.44 K12 O72 S16 -","- Al2.56 Cu12 Fe1.44 K12 O72 S16 -","","","","Krivovichev, S. V.; Filatov, S. K.; Cherepansky, P. N.","The crystal structure of alumoklyuchevskite, K3Cu3AlO2(SO4)4 Kamchatka Peninsula, Russia, 1975-1976","Geology of Ore Deposits","2009","51","","656","662","10.1134/S1075701509070149","","","","","","","","","","","","","","","","","","","","","has coordinates","201816","2020-10-21","18:00:00",""
"9016940","5.8882","","6.8408","","8.9334","","90","","104.798","","90","","347.902","","","","","","","","8900000","","","","Synthetic","3","I 1 2 1","I 2y","5","","","Portlandite","- Ca H2 O2 -","- Ca H2 O2 -","- Ca8 H16 O16 -","8","2","","Iizuka, R.; Yagi, T.; Komatsu, K.; Gotou, H.; Tsuchiya, T.; Kusaba, K.; Kagi, H.","Crystal structure of the high-pressure phase of calcium hydroxide, portlandite: In situ powder and single crystal X-ray diffraction study Note: P = 8.9 GPa","American Mineralogist","2013","98","","1421","1428","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:52",""
"9017209","12.035","","6.9294","","12.6705","","90","","90.266","","90","","1056.65","","","","","","","","","","","","","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca2 H2 O9 S2 -","- Ca2 H2 O9 S2 -","- Ca12 H12 O54 S12 -","6","1.5","","Ballirano, P.; Maras, A.; Meloni, S.; Caminiti, R.","The monoclinic I2 structure of bassanite, calcium sulphate hemihydrate","European Journal of Mineralogy","2001","13","","985","993","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017373","12.0275","","6.9312","","12.6919","","90","","90.18","","90","","1058.06","","","","","","","","","","","","Synthetic","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca2 H2 O9 S2 -","- Ca2 H2 O9 S2 -","- Ca12 H12 O54 S12 -","6","1.5","","Abriel, W.; Nesper, R.","Bestimmung der Kristallstruktur von CaSO4(H2O)0.5 mit Rontgenbeugungsmethoden und mit Potentialprofil-Rechnungen","Zeitschrift fur Kristallographie","1993","205","","99","113","","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:48",""
"9017406","12.01917","","6.93028","","12.66972","","90","","90.2348","","90","","1055.33","","","","","","","","","","","","Synthetic","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca2 H2 O9 S2 -","- Ca2 H2 O9 S2 -","- Ca12 H12 O54 S12 -","6","1.5","","Bezou, C.; Christensen, A. N.; Cox, D.; Lehmann, M.; Nonat, A.","Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O Note: CaSO4*0.5H2O","Comptes Rendus de l'Academie des Sciences Paris","1991","312","","43","48","","","","","","","","","","","","","","","","","","","","","","has coordinates","283850","2023-05-18","07:16:48",""
"9017508","12.0317","","6.9272","","12.6711","","90","","90.27","","90","","1056.07","","","","","","","","","","","","Maurienne, France","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca2 H2 O9 S2 -","- Ca2 H2 O9 S2 -","- Ca12 H12 O54 S12 -","6","1.5","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Sample: SH1, X-ray diffraction","Journal of Solid State Chemistry","1995","117","","165","176","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017510","11.9845","","6.9292","","12.7505","","90","","90","","90","","1058.84","","","","","","","","","","","","Maurienne, France","4","I 1 2 1","I 2y","5","","","Bassanite","- Ca3 H3.6 O13.8 S3 -","- Ca3 H3.6 O13.8 S3 -","- Ca12 H14.4 O55.2 S12 -","4","1","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Sample: SH2, X-ray diffraction","Journal of Solid State Chemistry","1995","117","","165","176","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017628","24.576","","7.754","","24.641","","90","","90.19","","90","","4695.62","","","","100","","","","","","","","Marke Valley mine, Liskeard District, Cornwall, UK","5","I 1 2 1","I 2y","5","","","Liskeardite","- Al14.582 As9 Fe1.418 H97.24 O94.12 -","- Al14.582 As9 Fe1.418 H97.24 O94.12 -","- Al29.164 As18 Fe2.836 H194.48 O188.24 -","2","0.5","","Grey, I. E.; Mumme, W. G.; Macrae, C. M.; Caradoc-Davies T; Price, J. R.; Rumsey, M. S.; Mills, S. J.","Chiral edge-shared octahedral chains in liskeardite, [(Al,Fe)32(AsO4)18(OH)42(H2O)22] *52H2O, an open framework mineral with a pharmacoalumite-related structure Note: T = 100 K","Mineralogical Magazine","2013","77","","3125","3135","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""