# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-24T16:09:10+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'ACS Catalysis') AND volume = 11 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
"4518430","15.2754","0.0016","28.119","0.003","10.416","0.0009","90","","90","","90","","4474","0.8","200","2","200","2","","","","","","","","7","P n a 21","P 2c -2n","33","vs_7mem_db_coord","","","- C48 H52 Cl4 N2 O Ru Si -","- C48 H52 Cl4 N2 O Ru Si -","- C192 H208 Cl16 N8 O4 Ru4 Si4 -","4","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.0463","0.0412","","","0.1194","0.1275","","","","","","1.006","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518431","13.6581","0.0008","10.7783","0.0006","30.3452","0.0016","90","","96.306","0.001","90","","4440.1","0.4","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C43 H51 Cl4 N3 O3 Ru S -","- C43 H51 Cl4 N3 O3 Ru S -","- C172 H204 Cl16 N12 O12 Ru4 S4 -","4","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.0642","0.0452","","","0.1236","0.1341","","","","","","0.987","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518432","21.747","0.007","16.485","0.005","23.171","0.008","90","","90","","90","","8307","5","200","2","200","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","vs_db_vs_nts_6mem","","","- C41 H47 Cl4 N3 O2 Ru S -","- C41 H47 Cl4 N3 O2 Ru S -","- C328 H376 Cl32 N24 O16 Ru8 S8 -","8","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.2258","0.0924","","","0.1899","0.2371","","","","","","1.008","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518433","11.0039","0.0007","12.6857","0.0009","20.649","0.0015","101.995","0.002","101.394","0.002","106.335","0.002","2603.1","0.3","200","2","200","2","","","","","","","","7","P -1","-P 1","2","vs_nts_db_coord2","","","- C55 H67 Cl2 N3 O6 Ru S -","- C55 H67 Cl2 N3 O6 Ru S -","- C110 H134 Cl4 N6 O12 Ru2 S2 -","2","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.0349","0.0292","","","0.0872","0.1022","","","","","","1.162","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518434","12.269","0.004","13.206","0.004","13.74","0.004","103.978","0.008","96.479","0.009","116.864","0.007","1862.7","1","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H44 Cl2 Fe N2 Ru -","- C42 H49 Cl2 Fe N2 Ru -","- C84 H98 Cl4 Fe2 N4 Ru2 -","2","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.174","0.152","","","0.3805","0.3911","","","","","","2.544","","","","has coordinates,has disorder","262439","2021-03-04","02:51:52",""
"4518435","12.58","0.003","13.814","0.004","19.537","0.005","90.61","0.009","105.904","0.008","113.609","0.008","2963.8","1.4","200","2","200","2","","","","","","","","7","P -1","-P 1","2","vs_gh_2","","","- C59 H75 Cl4 N3 O7 Ru S -","- C59 H75 Cl4 N3 O7 Ru S -","- C118 H150 Cl8 N6 O14 Ru2 S2 -","2","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.1357","0.0872","","","0.2108","0.2415","","","","","","1.203","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518436","11.6701","0.0009","29.6716","0.0019","13.7738","0.001","90","","93.446","0.002","90","","4760.8","0.6","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C48 H51 Cl2 N4 O4 Ru S2 -","- C48 H51 Cl2 N4 O4 Ru S2 -","- C192 H204 Cl8 N16 O16 Ru4 S8 -","4","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.1189","0.0708","","","0.1658","0.184","","","","","","1.126","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518437","10.2526","0.0009","12.923","0.0013","14.9304","0.0015","75.27","0.003","77.074","0.003","87.61","0.003","1864.5","0.3","200","2","200.15","","","","","","","","","6","P -1","-P 1","2","","","","- C41 H52 Cl2 N2 O Ru -","- C41 H52 Cl2 N2 O Ru -","- C82 H104 Cl4 N4 O2 Ru2 -","2","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.0403","0.0346","","","0.0999","0.1068","","","","","","1.087","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518438","8.471","0.002","26.951","0.008","18.341","0.006","90","","97.843","0.009","90","","4148","2","300","2","300","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","venkata_Ru_Ts_coordination","","","- C40 H45 Cl4 N3 O2 Ru S -","- C40 H45 Cl4 N3 O2 Ru S -","- C160 H180 Cl16 N12 O8 Ru4 S4 -","4","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.2783","0.1342","","","0.2586","0.3254","","","","","","1.248","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518439","15.3127","0.0015","13.8064","0.0011","22.985","0.002","90","","91.3","0.003","90","","4858.1","0.7","200","2","200","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","vs_db_coord_6","","","- C46 H55 Cl6 N3 O2 Ru S -","- C46 H55 Cl6 N3 O2 Ru S -","- C184 H220 Cl24 N12 O8 Ru4 S4 -","4","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.0711","0.053","","","0.1488","0.1696","","","","","","1.088","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518440","13.3662","0.0008","19.3514","0.0012","18.2778","0.0011","90","","107.451","0.002","90","","4510","0.5","300","2","300","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C43 H51 Cl4 N3 O3 Ru S -","- C43 H52 Cl4 N3 O3 Ru S -","- C172 H208 Cl16 N12 O12 Ru4 S4 -","4","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.076","0.0579","","","0.1743","0.1901","","","","","","1.354","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518441","19.5436","0.0012","16.2686","0.001","25.2292","0.0014","90","","92.134","0.002","90","","8016","0.8","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C37.5 H39 Cl5 N3 O2 Ru -","- C37.5 H39 Cl5 N3 O2 Ru -","- C300 H312 Cl40 N24 O16 Ru8 -","8","2","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.199","0.1476","","","0.31","0.3245","","","","","","1.879","","","","has coordinates","301408","2025-07-30","05:56:31",""
"4518442","11.9816","0.001","10.5576","0.0007","13.8098","0.0012","90","","93.972","0.003","90","","1742.7","0.2","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","vs_Ru_db_coord2","","","- C38 H46 Cl2 N2 Ru -","- C38 H46 Cl2 N2 Ru -","- C76 H92 Cl4 N4 Ru2 -","2","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.0437","0.0358","","","0.0995","0.1149","","","","","","0.599","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518443","10.9001","0.0007","16.3943","0.001","21.6403","0.0014","90","","98.664","0.002","90","","3823","0.4","296","2","296","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C41 H42 Cl2 N3 O3 Ru S -","- C41 H42 Cl2 N3 O3 Ru S -","- C164 H168 Cl8 N12 O12 Ru4 S4 -","4","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.097","0.0497","","","0.1174","0.1417","","","","","","0.901","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518444","12.6853","0.0018","12.842","0.002","32.754","0.005","90","","96.636","0.004","90","","5300","1.4","200","2","200.15","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C48 H57 Cl2 N3 O3 Ru S -","- C48 H57 Cl2 N3 O3 Ru S -","- C192 H228 Cl8 N12 O12 Ru4 S4 -","4","1","","Gupta, Saswata; Sabbasani, Venkata R.; Su, Siyuan; Wink, Donald J.; Lee, Daesung","Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts","ACS Catalysis","2021","11","4","1977","1987","10.1021/acscatal.0c04972","","","0.71073","MoKα","","0.0626","0.0543","","","0.1286","0.133","","","","","","1.103","","","","has coordinates","262439","2021-03-04","02:51:52",""
"4518468","5.591","0.0011","21.778","0.004","12.608","0.003","90","","99.18","0.03","90","","1515.5","0.6","113","2","113.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-pyridone","","- C18 H17 N O S2 -","- C18 H17 N O S2 -","- C72 H68 N4 O4 S8 -","4","1","","Wang, Rong-Hua; Li, Jiang-Fei; Li, Yue; Qi, Shao-Long; Zhang, Tao; Luan, Yu-Xin; Ye, Mengchun","Selective C(sp3)–H Cleavage of Enamides for Synthesis of 2-Pyridones via Ligand-Enabled Ni–Al Bimetallic Catalysis","ACS Catalysis","2021","11","2","858","864","10.1021/acscatal.0c04585","","","0.71073","MoKα","","0.0665","0.0517","","","0.1603","0.1787","","","","","","1.113","","","","has coordinates","301843","2025-08-21","01:59:40",""
"4518469","12.5558","0.0019","12.2352","0.0018","21.214","0.003","90","","91.478","0.005","90","","3257.9","0.8","100","","100","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C32 H40 I N3 O5 S -","- C32 H40 I N3 O5 S -","- C128 H160 I4 N12 O20 S4 -","4","2","","Zhang, Yueteng; Ji, Peng; Gao, Feng; Huang, He; Zeng, Fanxun; Wang, Wei","Photoredox Asymmetric Nucleophilic Dearomatization of Indoles with Neutral Radicals","ACS Catalysis","2021","11","2","998","1007","10.1021/acscatal.0c04696","","","0.71073","MoKα","","0.0355","0.0322","","","0.0793","0.0817","","","","","","1.043","","","","has coordinates,has disorder","301843","2025-08-21","01:59:40",""
"4518470","22.7379","0.0012","7.3689","0.0004","14.3911","0.0007","90","","91.61","0.002","90","","2410.3","0.2","100","","100","","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C27 H28 N2 O5 S -","- C27 H28 N2 O5 S -","- C108 H112 N8 O20 S4 -","4","1","","Zhang, Yueteng; Ji, Peng; Gao, Feng; Huang, He; Zeng, Fanxun; Wang, Wei","Photoredox Asymmetric Nucleophilic Dearomatization of Indoles with Neutral Radicals","ACS Catalysis","2021","11","2","998","1007","10.1021/acscatal.0c04696","","","0.71073","MoKα","","0.0322","0.0301","","","0.0732","0.0747","","","","","","1.05","","","","has coordinates","301843","2025-08-21","01:59:40",""
"4518471","9.912","0.002","17.662","0.004","10.435","0.002","90","","114.281","0.002","90","","1665.2","0.6","123","2","123","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C19 H2 B F13 -","- C19 H2 B F13 -","- C76 H8 B4 F52 -","4","1","","Nakashima, Tomoya; Nakayama, Yuushou; Shiono, Takeshi; Tanaka, Ryo","Neutral, Noncoordinating, and Hydrocarbon-Soluble Protic Cocatalyst for Olefin Polymerization","ACS Catalysis","2021","11","2","865","870","10.1021/acscatal.0c04758","","","0.71069","MoKα","","0.0374","0.0349","","","0.1134","0.1159","","","","","","1.056","","","","has coordinates","301843","2025-08-21","01:59:40",""
"4518472","16.0009","0.0012","4.7685","0.0004","16.6499","0.0012","90","","116.991","0.0008","90","","1132.02","0.15","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H3 B F8 O -","- C13 H3 B F8 O -","- C52 H12 B4 F32 O4 -","4","1","","Nakashima, Tomoya; Nakayama, Yuushou; Shiono, Takeshi; Tanaka, Ryo","Neutral, Noncoordinating, and Hydrocarbon-Soluble Protic Cocatalyst for Olefin Polymerization","ACS Catalysis","2021","11","2","865","870","10.1021/acscatal.0c04758","","","0.71069","MoKα","","0.0374","0.0329","","","0.0934","0.0981","","","","","","1.059","","","","has coordinates","301843","2025-08-21","01:59:40",""
"4518473","7.1648","0.0019","12.225","0.003","8.905","0.002","90","","110.083","0.003","90","","732.6","0.3","123","2","123","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C15 H8 F8 Sn -","- C15 H8 F8 Sn -","- C30 H16 F16 Sn2 -","2","0.5","","Nakashima, Tomoya; Nakayama, Yuushou; Shiono, Takeshi; Tanaka, Ryo","Neutral, Noncoordinating, and Hydrocarbon-Soluble Protic Cocatalyst for Olefin Polymerization","ACS Catalysis","2021","11","2","865","870","10.1021/acscatal.0c04758","","","0.71069","MoKα","","0.0261","0.0258","","","0.1012","0.1015","","","","","","1.163","","","","has coordinates","261416","2021-02-03","20:28:07",""
"4518514","11.657","0.002","32.375","0.006","12.033","0.002","90","","97.304","0.002","90","","4504.3","1.4","110","","110","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C26 H45 B11 Cl11 F N2 Si Ti -","- C26 H45 B11 Cl11 F N2 Si Ti -","- C104 H180 B44 Cl44 F4 N8 Si4 Ti4 -","4","1","","Gunther, S. Olivia; Lai, Qingheng; Senecal, Todd; Huacuja, Rafael; Bremer, Sean; Pearson, David M.; DeMott, Jessica C.; Bhuvanesh, Nattamai; Ozerov, Oleg V.; Klosin, Jerzy","Highly Efficient Carborane-Based Activators for Molecular Olefin Polymerization Catalysts","ACS Catalysis","2021","11","6","3335","3342","10.1021/acscatal.0c04228","","","0.71073","MoKα","","0.0558","0.0456","","","0.0886","0.0983","","","","","","1.198","","","","has coordinates,has disorder","263578","2021-04-04","09:57:33",""
"4518515","12.1095","0.0013","15.0642","0.0017","17.4165","0.0019","83.88","0.001","75.362","0.001","85.783","0.001","3052.9","0.6","110","","110","","","","","","","","","8","P -1","-P 1","2","","","","- C40 H69 B11 Cl11 F N2 Si2 Ti2 -","- C40 H69 B11 Cl11 F N2 Si2 Ti2 -","- C80 H138 B22 Cl22 F2 N4 Si4 Ti4 -","2","1","","Gunther, S. Olivia; Lai, Qingheng; Senecal, Todd; Huacuja, Rafael; Bremer, Sean; Pearson, David M.; DeMott, Jessica C.; Bhuvanesh, Nattamai; Ozerov, Oleg V.; Klosin, Jerzy","Highly Efficient Carborane-Based Activators for Molecular Olefin Polymerization Catalysts","ACS Catalysis","2021","11","6","3335","3342","10.1021/acscatal.0c04228","","","0.71073","MoKα","","0.0493","0.0332","","","0.0725","0.0829","","","","","","1.068","","","","has coordinates","263578","2021-04-04","09:57:33",""
"4518524","28.027","0.002","10.1457","0.0007","12.2742","0.0009","90","","114.564","0.001","90","","3174.3","0.4","298","2","298.15","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","CHTosMe","","","- C15 H22 N2 O2 S -","- C15 H22 N2 O2 S -","- C120 H176 N16 O16 S8 -","8","1","","Coin, Guillaume; Dubourdeaux, Patrick; Avenier, Frédéric; Patra, Ranjan; Castro, Ludovic; Lebrun, Colette; Bayle, Pierre-Alain; Pécaut, Jacques; Blondin, Geneviève; Maldivi, Pascale; Latour, Jean-Marc","Experiments and DFT Computations Combine to Decipher Fe-Catalyzed Amidine Synthesis through Nitrene Transfer and Nitrile Insertion","ACS Catalysis","2021","11","4","2253","2266","10.1021/acscatal.0c03791","","","0.71073","MoKα","","0.0665","0.0384","","","0.1003","0.1081","","","","","","0.925","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518525","10.30461","0.00016","7.07541","0.00011","13.213","0.0002","90","","92.0022","0.0014","90","","962.76","0.03","240","0.1","240","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H27 N O2 -","- C22 H27 N O2 -","- C44 H54 N2 O4 -","2","1","","Wu, Liexin; Xu, Huiying; Gao, Hui; Li, Liping; Chen, Weijie; Zhou, Zhi; Yi, Wei","Chiral Allylic Amine Synthesis Enabled by the Enantioselective CpXRh(III)-Catalyzed Carboaminations of 1,3-Dienes","ACS Catalysis","2021","11","4","2279","2287","10.1021/acscatal.0c04777","","x-ray","1.54184","CuKα","","0.0333","0.0324","","","0.0892","0.0905","","","","","","1.03","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518526","12.9092","0.0008","22.3669","0.0012","18.0189","0.0011","90","","101.288","0.002","90","","5102.1","0.5","193","2","193","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","[(TpAd,iPr)Ca(o-MeO-C6H3-Br-p)]","","","- C55 H76 B Br Ca N6 O -","- C55 H76 B Br Ca N6 O -","- C220 H304 B4 Br4 Ca4 N24 O4 -","4","1","","Zhao, Lanxiao; Shi, Xianghui; Cheng, Jianhua","Calcium-Catalyzed Dehydrogenative Silylation of Aromatic Ethers with Hydrosilane","ACS Catalysis","2021","11","4","2041","2046","10.1021/acscatal.0c05440","","","0.71073","MoKα","","0.0716","0.0581","","","0.1509","0.1608","","","","","","1.046","","","","has coordinates","262411","2021-03-03","20:38:30",""
"4518527","13.0462","0.0007","21.9662","0.0009","17.99","0.0009","90","","104.112","0.002","90","","4999.9","0.4","193","2","193","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","[(TpAd,iPr)Ca(o-MeO-CH2C6H4)]","","","- C56 H79 B Ca N6 O -","- C56 H79 B Ca N6 O -","- C224 H316 B4 Ca4 N24 O4 -","4","1","","Zhao, Lanxiao; Shi, Xianghui; Cheng, Jianhua","Calcium-Catalyzed Dehydrogenative Silylation of Aromatic Ethers with Hydrosilane","ACS Catalysis","2021","11","4","2041","2046","10.1021/acscatal.0c05440","","","0.71073","MoKα","","0.0809","0.059","","","0.1388","0.1562","","","","","","1.028","","","","has coordinates,has disorder","262411","2021-03-03","20:38:31",""
"4518533","12.771","0.0006","12.1463","0.0005","9.6862","0.0004","90","","92.048","0.004","90","","1501.57","0.11","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H22 N2 O -","- C15 H22 N2 O -","- C60 H88 N8 O4 -","4","1","","Yi, Ming-Jun; Zhang, Huan-Xin; Xiao, Teng-Fei; Zhang, Ji-Hua; Feng, Zhi-Tao; Wei, Li-Pu; Xu, Guo-Qiang; Xu, Peng-Fei","Photoinduced Metal-Free α-C(sp3)–H Carbamoylation of Saturated Aza-Heterocycles via Rationally Designed Organic Photocatalyst","ACS Catalysis","2021","11","6","3466","3472","10.1021/acscatal.1c00242","","x-ray","1.54184","CuKα","","0.0646","0.0475","","","0.1288","0.1428","","","","","","1.043","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518535","8.3926","0.0004","23.5709","0.0011","14.3271","0.0007","90","","92.6796","0.0014","90","","2831.1","0.2","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C25 H47 Cl N O3 P S -","- C25 H47 Cl N O3 P S -","- C100 H188 Cl4 N4 O12 P4 S4 -","4","1","","Hu, Rong-Bin; Lam, Ying-Pong; Ng, Wing-Hin; Wong, Chun-Yuen; Yeung, Ying-Yeung","Zwitterion-Induced Organic–Metal Hybrid Catalysis in Aerobic Oxidation","ACS Catalysis","2021","11","6","3498","3506","10.1021/acscatal.0c05684","","","0.71073","MoKα","","0.0601","0.0488","","","0.1357","0.1479","","","","","","1.057","","","","has coordinates,has disorder","301843","2025-08-21","01:59:41",""
"4518536","10.4612","0.0006","6.7009","0.0003","15.9349","0.001","90","","102.822","0.006","90","","1089.17","0.11","150","2","150.01","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C25 H30 O3 Si -","- C25 H30 O3 Si -","- C50 H60 O6 Si2 -","2","1","","Zhang, Liangliang; Oestreich, Martin","Diastereotopic Group-Selective Intramolecular Aldol Reactions Initiated by Enantioselective Conjugate Silylation: Diastereodivergence Controlled by the Silicon Nucleophile","ACS Catalysis","2021","11","6","3516","3522","10.1021/acscatal.1c00436","","x-ray","1.54184","CuKα","","0.0537","0.0414","","","0.0853","0.0938","","","","","","1.061","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518544","22.5321","0.0006","8.3857","0.0002","22.2758","0.0005","90","","100.736","0.003","90","","4135.28","0.18","100","0.1","100","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H24 Br N O3 S -","- C22 H24 Br N O3 S -","- C176 H192 Br8 N8 O24 S8 -","8","1","","Qi, Lin-Jun; Shi, Chong-Yang; Chen, Peng-Fei; Li, Long; Fang, Gang; Qian, Peng-Cheng; Deng, Chao; Zhou, Jin-Mei; Ye, Long-Wu","Gold-Catalyzed 1,1-Carboalkoxylation of Oxetane-Ynamides via Exocyclic Metal Carbenes: Divergent and Atom-Economical Synthesis of Tricyclic N-Heterocycles","ACS Catalysis","2021","11","6","3679","3686","10.1021/acscatal.1c00461","","x-ray","1.54184","CuKα","","0.0524","0.0471","","","0.1216","0.1285","","","","","","1.035","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518545","8.3815","0.0002","16.1769","0.0003","28.5494","0.0006","90","","90","","90","","3870.92","0.14","100","0.1","100","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C20 H20 Br N O3 S -","- C20 H20 Br N O3 S -","- C160 H160 Br8 N8 O24 S8 -","8","2","","Qi, Lin-Jun; Shi, Chong-Yang; Chen, Peng-Fei; Li, Long; Fang, Gang; Qian, Peng-Cheng; Deng, Chao; Zhou, Jin-Mei; Ye, Long-Wu","Gold-Catalyzed 1,1-Carboalkoxylation of Oxetane-Ynamides via Exocyclic Metal Carbenes: Divergent and Atom-Economical Synthesis of Tricyclic N-Heterocycles","ACS Catalysis","2021","11","6","3679","3686","10.1021/acscatal.1c00461","","x-ray","1.54184","CuKα","","0.0602","0.052","","","0.138","0.1704","","","","","","1.111","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518546","6.923","0.003","21.697","0.01","15.616","0.008","90","","90","","90","","2345.7","1.9","273","2","273","2","","","","","","","","4","C 2 e b","C -2ac 2","41","","","","- C17 H13 N O -","- C17 H13 N O -","- C136 H104 N8 O8 -","8","1","","Qi, Lin-Jun; Shi, Chong-Yang; Chen, Peng-Fei; Li, Long; Fang, Gang; Qian, Peng-Cheng; Deng, Chao; Zhou, Jin-Mei; Ye, Long-Wu","Gold-Catalyzed 1,1-Carboalkoxylation of Oxetane-Ynamides via Exocyclic Metal Carbenes: Divergent and Atom-Economical Synthesis of Tricyclic N-Heterocycles","ACS Catalysis","2021","11","6","3679","3686","10.1021/acscatal.1c00461","","","0.71073","MoKα","","0.1445","0.0868","","","0.1951","0.2354","","","","","","1.071","","","","has coordinates,has disorder","301843","2025-08-21","01:59:41",""
"4518548","9.0104","0.0006","16.6022","0.001","18.9828","0.0011","90","","90","","90","","2839.7","0.3","150","","150.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","z","","- C32 H33 N O5 S2 -","- C32 H33 N O5 S2 -","- C128 H132 N4 O20 S8 -","4","1","","Zhang, Yuanyuan; Liang, Yaoyu; Zhao, Xiaodan","Chiral Selenide-Catalyzed, Highly Regio- and Enantioselective Intermolecular Thioarylation of Alkenes with Phenols","ACS Catalysis","2021","11","6","3755","3761","10.1021/acscatal.1c00296","","","1.34138","GaKα","","0.0414","0.0359","","","0.0902","0.0924","","","","","","1.091","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518561","10.5311","0.0003","12.1035","0.0003","14.8941","0.0004","90","","100.65","0.003","90","","1865.75","0.09","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C38 H61 Al N2 O3 -","- C38 H61 Al N2 O3 -","- C76 H122 Al2 N4 O6 -","2","1","","Gesslbauer, Sami; Hutchinson, George; White, Andrew J. P.; Burés, Jordi; Romain, Charles","Chirality-Induced Catalyst Aggregation: Insights into Catalyst Speciation and Activity Using Chiral Aluminum Catalysts in Cyclic Ester Ring-Opening Polymerization","ACS Catalysis","2021","11","7","4084","4093","10.1021/acscatal.0c05245","","","1.54184","CuKα","","0.0551","0.0432","","","0.0932","0.1056","","","","","","1.034","","","","has coordinates,has disorder","263582","2021-04-04","09:58:09",""
"4518562","14.2817","0.0003","19.6139","0.0002","16.3139","0.0003","90","","112.131","0.002","90","","4233.16","0.14","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C87 H124 Al2 N4 O6 -","- C87 H124 Al2 N4 O6 -","- C174 H248 Al4 N8 O12 -","2","1","","Gesslbauer, Sami; Hutchinson, George; White, Andrew J. P.; Burés, Jordi; Romain, Charles","Chirality-Induced Catalyst Aggregation: Insights into Catalyst Speciation and Activity Using Chiral Aluminum Catalysts in Cyclic Ester Ring-Opening Polymerization","ACS Catalysis","2021","11","7","4084","4093","10.1021/acscatal.0c05245","","","1.54184","CuKα","","0.0631","0.0555","","","0.1442","0.1582","","","","","","1.036","","","","has coordinates,has disorder","263582","2021-04-04","09:58:09",""
"4518563","14.7009","0.0005","19.8009","0.0006","15.5738","0.0006","90","","112.532","0.004","90","","4187.3","0.3","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C83.25 H120.5 Al2 Cl2.5 N4 O6 -","- C82 H118 Al2 N4 O6 -","- C164 H236 Al4 N8 O12 -","2","0.5","","Gesslbauer, Sami; Hutchinson, George; White, Andrew J. P.; Burés, Jordi; Romain, Charles","Chirality-Induced Catalyst Aggregation: Insights into Catalyst Speciation and Activity Using Chiral Aluminum Catalysts in Cyclic Ester Ring-Opening Polymerization","ACS Catalysis","2021","11","7","4084","4093","10.1021/acscatal.0c05245","","","0.71073","MoKα","","0.1134","0.0864","","","0.2313","0.2563","","","","","","1.03","","","","has coordinates,has disorder","263582","2021-04-04","09:58:09",""
"4518564","11.7864","0.0009","12.0598","0.0008","16.8359","0.0012","90","","105.394","0.002","90","","2307.2","0.3","130","2","130","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H30 Cl2 N3 Ni P -","- C22 H30 Cl2 N3 Ni P -","- C88 H120 Cl8 N12 Ni4 P4 -","4","1","","Li, Huaifeng; Lupp, Daniel; Das, Pradip K.; Yang, Li; Gonçalves, Théo P.; Huang, Mei-Hui; El Hajoui, Marwa; Liang, Lan-Chang; Huang, Kuo-Wei","Redox-Neutral Imination of Alcohol with Azide: A Sustainable Alternative to the Staudinger/Aza-Wittig Reaction","ACS Catalysis","2021","11","7","4071","4076","10.1021/acscatal.1c00379","","","0.71073","MoKα","","0.0487","0.0379","","","0.1621","0.2046","","","","","","1.091","","","","has coordinates","263584","2021-04-04","09:58:44",""
"4518565","8.853","0.002","16.369","0.004","18.452","0.004","105.791","0.008","100.542","0.009","105.669","0.008","2380.6","1","120","2","120","2","","","","","","","","7","P -1","-P 1","2","","","","- C25 H32 Cl0 N3 Ni O P -","- C25 H32 N3 Ni O P -","- C100 H128 N12 Ni4 O4 P4 -","4","2","","Li, Huaifeng; Lupp, Daniel; Das, Pradip K.; Yang, Li; Gonçalves, Théo P.; Huang, Mei-Hui; El Hajoui, Marwa; Liang, Lan-Chang; Huang, Kuo-Wei","Redox-Neutral Imination of Alcohol with Azide: A Sustainable Alternative to the Staudinger/Aza-Wittig Reaction","ACS Catalysis","2021","11","7","4071","4076","10.1021/acscatal.1c00379","","","0.71073","MoKα","","0.0929","0.0471","","","0.1175","0.1405","","","","","","1.099","","","","has coordinates","263584","2021-04-04","09:58:44",""
"4518566","16.1382","0.0015","8.1442","0.0008","16.0627","0.0018","90","","118.179","0.003","90","","1860.9","0.3","120","2","119.99","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H25 Cl N3 Ni P -","- C18 H25 Cl N3 Ni P -","- C72 H100 Cl4 N12 Ni4 P4 -","4","1","","Li, Huaifeng; Lupp, Daniel; Das, Pradip K.; Yang, Li; Gonçalves, Théo P.; Huang, Mei-Hui; El Hajoui, Marwa; Liang, Lan-Chang; Huang, Kuo-Wei","Redox-Neutral Imination of Alcohol with Azide: A Sustainable Alternative to the Staudinger/Aza-Wittig Reaction","ACS Catalysis","2021","11","7","4071","4076","10.1021/acscatal.1c00379","","","0.71073","MoKα","","0.0576","0.0407","","","0.0903","0.0959","","","","","","1.078","","","","has coordinates","263584","2021-04-04","09:58:44",""
"4518567","14.2865","0.0015","11.363","0.0013","14.9046","0.0016","90","","109.571","0.004","90","","2279.8","0.4","120","2","120","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C21 H30 Cl2 N3 Ni O P -","- C21 H30 Cl2 N3 Ni O P -","- C84 H120 Cl8 N12 Ni4 O4 P4 -","4","1","","Li, Huaifeng; Lupp, Daniel; Das, Pradip K.; Yang, Li; Gonçalves, Théo P.; Huang, Mei-Hui; El Hajoui, Marwa; Liang, Lan-Chang; Huang, Kuo-Wei","Redox-Neutral Imination of Alcohol with Azide: A Sustainable Alternative to the Staudinger/Aza-Wittig Reaction","ACS Catalysis","2021","11","7","4071","4076","10.1021/acscatal.1c00379","","","0.71073","MoKα","","0.0405","0.0378","","","0.0958","0.0981","","","","","","1.09","","","","has coordinates","263584","2021-04-04","09:58:44",""
"4518568","12.1286","0.0008","12.4385","0.0008","13.4746","0.0009","90","","95.4","0.003","90","","2023.8","0.2","136","2","136","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H26 Cl2 N3 Ni P -","- C18 H26 Cl2 N3 Ni P -","- C72 H104 Cl8 N12 Ni4 P4 -","4","1","","Li, Huaifeng; Lupp, Daniel; Das, Pradip K.; Yang, Li; Gonçalves, Théo P.; Huang, Mei-Hui; El Hajoui, Marwa; Liang, Lan-Chang; Huang, Kuo-Wei","Redox-Neutral Imination of Alcohol with Azide: A Sustainable Alternative to the Staudinger/Aza-Wittig Reaction","ACS Catalysis","2021","11","7","4071","4076","10.1021/acscatal.1c00379","","","0.71073","MoKα","","0.0447","0.0357","","","0.1462","0.1615","","","","","","1.028","","","","has coordinates","263584","2021-04-04","09:58:44",""
"4518571","5.836","0.0007","10.2615","0.0016","21.051","0.003","82.853","0.013","85.165","0.012","89.89","0.012","1246.4","0.3","291.51","0.1","291.51","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C27 H30 N4 O3 -","- C27 H30 N4 O3 -","- C54 H60 N8 O6 -","2","1","","Gou, Xue-Ya; Li, Yuke; Luan, Yu-Yong; Shi, Wei-Yu; Wang, Cui-Tian; An, Yang; Zhang, Bo-Sheng; Liang, Yong-Min","Ruthenium-Catalyzed Radical Cyclization/meta-Selective C–H Alkylation of Arenes via σ-Activation Strategy","ACS Catalysis","2021","11","7","4263","4270","10.1021/acscatal.1c00359","","x-ray","1.54184","CuKα","","0.1103","0.0723","","","0.173","0.1947","","","","","","1.101","","","","has coordinates,has disorder","301843","2025-08-21","01:59:41",""
"4518572","31.7124","0.0014","6.29804","0.00019","22.6491","0.0005","90","","93.248","0.003","90","","4516.3","0.3","285.3","0.4","285.3","0.4","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C25 H27 N3 O3 -","- C25 H27 N3 O3 -","- C200 H216 N24 O24 -","8","1","","Gou, Xue-Ya; Li, Yuke; Luan, Yu-Yong; Shi, Wei-Yu; Wang, Cui-Tian; An, Yang; Zhang, Bo-Sheng; Liang, Yong-Min","Ruthenium-Catalyzed Radical Cyclization/meta-Selective C–H Alkylation of Arenes via σ-Activation Strategy","ACS Catalysis","2021","11","7","4263","4270","10.1021/acscatal.1c00359","","x-ray","1.54184","CuKα","","0.065","0.0555","","","0.1483","0.1555","","","","","","1.034","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518573","6.407","0.0005","11.0997","0.0012","31.594","0.004","90","","91.726","0.008","90","","2245.8","0.4","287","1","287","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C25 H28 N2 O4 -","- C25 H28 N2 O4 -","- C100 H112 N8 O16 -","4","1","","Gou, Xue-Ya; Li, Yuke; Luan, Yu-Yong; Shi, Wei-Yu; Wang, Cui-Tian; An, Yang; Zhang, Bo-Sheng; Liang, Yong-Min","Ruthenium-Catalyzed Radical Cyclization/meta-Selective C–H Alkylation of Arenes via σ-Activation Strategy","ACS Catalysis","2021","11","7","4263","4270","10.1021/acscatal.1c00359","","x-ray","1.54184","CuKα","","0.1099","0.0693","","","0.1752","0.2085","","","","","","1.088","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518597","8.8213","0.0004","10.1609","0.0004","11.288","0.0004","104.489","0.003","103.879","0.004","91.518","0.003","946.96","0.07","123","","123","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H19 N3 Ni O2 -","- C24 H19 N3 Ni O2 -","- C48 H38 N6 Ni2 O4 -","2","1","","Nohira, Itsuki; Chatani, Naoto","Nickel-Catalyzed Cross-Electrophile Coupling between C(sp2)‒F and C(sp2)‒Cl Bonds by the Reaction of ortho-Fluoro-Aromatic Amides with Aryl Chlorides","ACS Catalysis","2021","11","8","4644","4649","10.1021/acscatal.1c01102","","","1.54184","CuKα","","0.0513","0.048","","","0.1334","0.137","","","","","","1.085","","","","has coordinates","264815","2021-05-04","00:47:53",""
"4518602","11.3688","0.0009","15.8213","0.0004","22.0726","0.0009","90","","90","","90","","3970.2","0.4","85","2","85","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C44 H56 N6 O -","- C44 H56 N6 O -","- C176 H224 N24 O4 -","4","1","","Hohlman, Robert M.; Newmister, Sean A.; Sanders, Jacob N.; Khatri, Yogan; Li, Shasha; Keramati, Nikki R.; Lowell, Andrew N.; Houk, K. N.; Sherman, David H.","Structural Diversification of Hapalindole and Fischerindole Natural Products via Cascade Biocatalysis","ACS Catalysis","2021","11","8","4670","4681","10.1021/acscatal.0c05656","","","1.54184","CuKα","","0.1088","0.0874","","","0.2313","0.2539","","","","","","1.017","","","","has coordinates,has disorder","264816","2021-05-04","00:48:03",""
"4518675","13.737","0.003","14.478","0.003","22.319","0.005","79.86","0.03","77.01","0.03","76.01","0.03","4162.1","1.7","113","2","113","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H29 N O -","- C26 H29 N O -","- C208 H232 N8 O8 -","8","4","","Yin, Ge; Li, Yue; Wang, Rong-Hua; Li, Jiang-Fei; Xu, Xue-Tao; Luan, Yu-Xin; Ye, Mengchun","Ligand-Controlled Ni(0)–Al(III) Bimetal-Catalyzed C3–H Alkenylation of 2-Pyridones by Reversing Conventional Selectivity","ACS Catalysis","2021","11","8","4606","4612","10.1021/acscatal.1c00750","","","0.71073","MoKα","","0.0999","0.0717","","","0.1892","0.2149","","","","","","1.097","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518676","8.38863","0.00008","11.45356","0.0001","24.7725","0.0002","90","","90","","90","","2380.13","0.04","100","0.1","100","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H28 F3 N O4 Si -","- C22 H28 F3 N O4 Si -","- C88 H112 F12 N4 O16 Si4 -","4","1","","Dong, Kuiyong; Zheng, Haifeng; Su, Yongliang; Humeidi, Ahmad; Arman, Hadi; Xu, Xinfang; Doyle, Michael P.","Catalyst-Directed Divergent Catalytic Approaches to Expand Structural and Functional Scaffold Diversity via Metallo-Enolcarbene Intermediates","ACS Catalysis","2021","11","8","4712","4721","10.1021/acscatal.1c01051","","x-ray","1.54184","CuKα","","0.0329","0.0311","","","0.078","0.0797","","","","","","0.972","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518677","11.3628","0.0001","14.9417","0.0001","32.8659","0.0003","90","","90","","90","","5579.96","0.08","99.99","0.1","99.99","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C26 H38 Br N O4 Si -","- C26 H38 Br N O4 Si -","- C208 H304 Br8 N8 O32 Si8 -","8","2","","Dong, Kuiyong; Zheng, Haifeng; Su, Yongliang; Humeidi, Ahmad; Arman, Hadi; Xu, Xinfang; Doyle, Michael P.","Catalyst-Directed Divergent Catalytic Approaches to Expand Structural and Functional Scaffold Diversity via Metallo-Enolcarbene Intermediates","ACS Catalysis","2021","11","8","4712","4721","10.1021/acscatal.1c01051","","x-ray","1.54184","CuKα","","0.0297","0.0285","","","0.0717","0.0726","","","","","","1.007","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518678","14.5798","0.0005","9.6574","0.0003","15.0886","0.0005","90","","115.724","0.001","90","","1913.97","0.11","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H23 Cl F N -","- C22 H23 Cl F N -","- C88 H92 Cl4 F4 N4 -","4","1","","Taeufer, Tobias; Hauptmann, Richy; El-Hage, Firas; Mayer, Thea S.; Jiao, Haijun; Rabeah, Jabor; Pospech, Jola","Pyrimidopteridine-Catalyzed Hydroamination of Stilbenes with Primary Amines: A Dual Photoredox and Hydrogen Atom Transfer Catalyst","ACS Catalysis","2021","11","8","4862","4869","10.1021/acscatal.0c05540","","","0.71073","MoKα","","0.0394","0.0342","","","0.088","0.0932","","","","","","1.037","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518679","6.4598","0.0002","13.9948","0.0003","21.6147","0.0005","90","","90","","90","","1954.05","0.09","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H24 Cl N -","- C22 H24 Cl N -","- C88 H96 Cl4 N4 -","4","1","","Taeufer, Tobias; Hauptmann, Richy; El-Hage, Firas; Mayer, Thea S.; Jiao, Haijun; Rabeah, Jabor; Pospech, Jola","Pyrimidopteridine-Catalyzed Hydroamination of Stilbenes with Primary Amines: A Dual Photoredox and Hydrogen Atom Transfer Catalyst","ACS Catalysis","2021","11","8","4862","4869","10.1021/acscatal.0c05540","","","1.54178","CuKα","","0.0352","0.0336","","","0.0873","0.0886","","","","","","1.06","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518680","19.1956","0.0005","5.6975","0.0002","16.7242","0.0004","90","","114.44","0.0011","90","","1665.19","0.08","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H20 Cl N -","- C21 H20 Cl N -","- C84 H80 Cl4 N4 -","4","1","","Taeufer, Tobias; Hauptmann, Richy; El-Hage, Firas; Mayer, Thea S.; Jiao, Haijun; Rabeah, Jabor; Pospech, Jola","Pyrimidopteridine-Catalyzed Hydroamination of Stilbenes with Primary Amines: A Dual Photoredox and Hydrogen Atom Transfer Catalyst","ACS Catalysis","2021","11","8","4862","4869","10.1021/acscatal.0c05540","","","1.54178","CuKα","","0.0396","0.035","","","0.0875","0.091","","","","","","1.051","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518688","5.9557","0.0009","10.9058","0.0017","24.74","0.004","90","","90","","90","","1606.9","0.4","93","2","93","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","(2S,4aS,7aR)-2-(3-bromophenyl)-4,4,7,7- tetramethylhexahydrocyclopenta[d][1,3]dioxine","","","- C17 H23 Br O2 -","- C17 H23 Br O2 -","- C68 H92 Br4 O8 -","4","1","","Ishihara, Hideyuki; Huang, Jianhao; Mochizuki, Takuya; Hatano, Manabu; Ishihara, Kazuaki","Enantio- and Diastereoselective Carbonyl-Ene Cyclization–Acetalization Tandem Reaction Catalyzed by Tris(pentafluorophenyl)borane-Assisted Chiral Phosphoric Acids","ACS Catalysis","2021","11","10","6121","6127","10.1021/acscatal.1c01242","","","0.71075","MoKα","","0.0372","0.0305","","","0.0637","0.0646","","","","","","0.954","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518697","9.14307","0.00019","11.5592","0.0003","19.6135","0.0004","90","","90","","90","","2072.88","0.08","100.01","0.1","100.01","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H22 F3 N3 O4 -","- C20 H22 F3 N3 O4 -","- C80 H88 F12 N12 O16 -","4","1","","Guo, Fangfang; Chen, Jiean; Huang, Yong","A Bifunctional N-Heterocyclic Carbene as a Noncovalent Organocatalyst for Enantioselective Aza-Michael Addition Reactions","ACS Catalysis","2021","11","10","6316","6324","10.1021/acscatal.1c01908","","x-ray","1.54184","CuKα","","0.0312","0.0295","","","0.071","0.0723","","","","","","1.047","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518698","17.3627","0.0004","7.45954","0.00017","20.2256","0.0005","90","","92.932","0.002","90","","2616.15","0.11","100","0.12","100","0.12","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C24 H25 Cl F6 N5 O0.5 S -","- C24 H25 Cl F6 N5 O0.5 S -","- C96 H100 Cl4 F24 N20 O2 S4 -","4","2","","Guo, Fangfang; Chen, Jiean; Huang, Yong","A Bifunctional N-Heterocyclic Carbene as a Noncovalent Organocatalyst for Enantioselective Aza-Michael Addition Reactions","ACS Catalysis","2021","11","10","6316","6324","10.1021/acscatal.1c01908","","x-ray","1.54184","CuKα","","0.0631","0.0591","","","0.1607","0.1681","","","","","","1.019","","","","has coordinates","301843","2025-08-21","01:59:41",""
"4518777","43.339","0.006","43.339","0.006","43.339","0.006","90","","90","","90","","81402","2","173","2","173","","","","","","","","","7","F m -3 m","-F 4 2 3","225","","","","- C151 H130 Cl5 Ir0.5 N7.5 O40 Zr12 -","- C139.488 H65.4912 Cl4.9998 Ir0.5004 N13.4976 O40 Zr12 -","- C1115.9 H523.93 Cl39.9984 Ir4.0032 N107.981 O320 Zr96 -","8","0.0416667","","Qi, Xiangjuan; Zhong, Ronglin; Chen, Mengmeng; Sun, Chunyi; You, Siqi; Gu, Jianxia; Shan, Guogang; Cui, Dongxu; Wang, Xinlong; Su, Zhongmin","Single Metal‒Organic Cage Decorated with an Ir(III) Complex for CO2 Photoreduction","ACS Catalysis","2021","11","12","7241","7248","10.1021/acscatal.1c01974","","","1.54178","CuKα","","0.2263","0.1908","","","0.4761","0.5176","","","","","","2.337","","","","has coordinates,has disorder","266960","2021-07-04","01:34:50",""
"4518787","13.347","0.003","7.9177","0.0016","13.683","0.003","90","","91.98","0.002","90","","1445.1","0.5","150","","150","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H14 B F2 N -","- C18 H14 B F2 N -","- C72 H56 B4 F8 N4 -","4","2","","Song, Peidong; Hu, Linlin; Yu, Tao; Jiao, Jiao; He, Yangqing; Xu, Liang; Li, Pengfei","Development of a Tunable Chiral Pyridine Ligand Unit for Enantioselective Iridium-Catalyzed C‒H Borylation","ACS Catalysis","2021","11","12","7339","7349","10.1021/acscatal.1c01671","","","0.71073","MoKα","","0.0519","0.0432","","","0.0935","0.0982","","","","","","1.055","","","","has coordinates","266959","2021-07-04","01:33:54",""
"4518788","7.791","0.002","10.316","0.003","13.717","0.004","72.903","0.004","78.602","0.004","70.427","0.004","986.8","0.5","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","","","- C24 H26 B N O2 -","- C24 H26 B N O2 -","- C48 H52 B2 N2 O4 -","2","1","","Song, Peidong; Hu, Linlin; Yu, Tao; Jiao, Jiao; He, Yangqing; Xu, Liang; Li, Pengfei","Development of a Tunable Chiral Pyridine Ligand Unit for Enantioselective Iridium-Catalyzed C‒H Borylation","ACS Catalysis","2021","11","12","7339","7349","10.1021/acscatal.1c01671","","","0.71073","MoKα","","0.1083","0.0695","","","0.1589","0.1753","","","","","","1.061","","","","has coordinates","266959","2021-07-04","01:33:54",""
"4518789","8.2846","0.0005","11.5452","0.0007","17.4901","0.001","90","","90","","90","","1672.88","0.17","150","","150","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H18 Cl N O2 -","- C20 H18 Cl N O2 -","- C80 H72 Cl4 N4 O8 -","4","1","","Song, Peidong; Hu, Linlin; Yu, Tao; Jiao, Jiao; He, Yangqing; Xu, Liang; Li, Pengfei","Development of a Tunable Chiral Pyridine Ligand Unit for Enantioselective Iridium-Catalyzed C‒H Borylation","ACS Catalysis","2021","11","12","7339","7349","10.1021/acscatal.1c01671","","","1.54178","CuKα","","0.0223","0.0216","","","0.053","0.0535","","","","","","1.057","","","","has coordinates","266959","2021-07-04","01:33:54",""
"4518790","7.738","0.003","11.313","0.004","11.517","0.004","90","","95.132","0.004","90","","1004.2","0.6","296","2","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H11 Cl N O2 -","- C11 H11 Cl N O2 -","- C44 H44 Cl4 N4 O8 -","4","1","","Song, Peidong; Hu, Linlin; Yu, Tao; Jiao, Jiao; He, Yangqing; Xu, Liang; Li, Pengfei","Development of a Tunable Chiral Pyridine Ligand Unit for Enantioselective Iridium-Catalyzed C–H Borylation","ACS Catalysis","2021","11","12","7339","7349","10.1021/acscatal.1c01671","","","0.71073","MoKα","","0.0525","0.0413","","","0.11","0.1186","","","","","","1.035","","","","has coordinates","302047","2025-09-07","14:15:44",""
"4518791","9.3814","0.0001","12.2395","0.0002","21.7629","0.0003","85.937","0.001","85.118","0.001","71.918","0.002","2364.26","0.06","120.01","0.1","120.01","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C54 H60 P4 Re2 -","- C54 H60 P4 Re2 -","- C108 H120 P8 Re4 -","2","1","","Donnelly, Liam J.; Faber, Teresa; Morrison, Carole A.; Nichol, Gary S.; Thomas, Stephen P.; Love, Jason B.","C‒H Borylation Catalysis of Heteroaromatics by a Rhenium Boryl Polyhydride","ACS Catalysis","2021","11","12","7394","7400","10.1021/acscatal.1c00869","","x-ray","0.71073","MoKα","","0.0549","0.0421","","","0.0683","0.072","","","","","","1.176","","","","has coordinates,has disorder","266961","2021-07-04","01:35:44",""
"4518792","12.9998","0.0002","29.3027","0.0004","14.5738","0.0002","90","","102.888","0.001","90","","5411.73","0.14","120.01","0.1","120.01","0.1","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C45 H67 B K O8 P2 Re -","- C45 H67 B K O8 P2 Re -","- C180 H268 B4 K4 O32 P8 Re4 -","4","1","","Donnelly, Liam J.; Faber, Teresa; Morrison, Carole A.; Nichol, Gary S.; Thomas, Stephen P.; Love, Jason B.","C‒H Borylation Catalysis of Heteroaromatics by a Rhenium Boryl Polyhydride","ACS Catalysis","2021","11","12","7394","7400","10.1021/acscatal.1c00869","","x-ray","0.71073","MoKα","","0.0297","0.0286","","","0.0633","0.0637","","","","","","1.151","","","","has coordinates","266961","2021-07-04","01:35:47",""
"4518793","11.5282","0.0003","24.9634","0.0008","26.1194","0.0009","90","","90","","90","","7516.7","0.4","120.01","0.1","120.01","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","ReH6(dppp)(Bpin)","","- C40 H52 B O2 P2 Re -","- C40 H52 B O2 P2 Re -","- C320 H416 B8 O16 P16 Re8 -","8","1","","Donnelly, Liam J.; Faber, Teresa; Morrison, Carole A.; Nichol, Gary S.; Thomas, Stephen P.; Love, Jason B.","C‒H Borylation Catalysis of Heteroaromatics by a Rhenium Boryl Polyhydride","ACS Catalysis","2021","11","12","7394","7400","10.1021/acscatal.1c00869","","x-ray","0.71073","MoKα","","0.0585","0.0381","","","0.0503","0.0541","","","","","","1.095","","","","has coordinates","266961","2021-07-04","01:35:47",""
"4518810","9.167","0.003","9.525","0.003","11.969","0.004","79.705","0.008","87.577","0.008","80.445","0.008","1013.9","0.6","129","2","129","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H13 Cl5 N4 Zn -","- C19 H13 Cl5 N4 Zn -","- C38 H26 Cl10 N8 Zn2 -","2","1","","Das, Siuli; Mondal, Rakesh; Chakraborty, Gargi; Guin, Amit Kumar; Das, Abhishek; Paul, Nanda D.","Zinc Stabilized Azo-anion Radical in Dehydrogenative Synthesis of N-Heterocycles. An Exclusively Ligand Centered Redox Controlled Approach","ACS Catalysis","2021","11","12","7498","7512","10.1021/acscatal.1c00275","","","0.71073","MoKα","","0.0373","0.0312","","","0.0843","0.0873","","","","","","1.065","","","","has coordinates","266962","2021-07-04","01:36:33",""
"4518811","11.2672","0.001","10.7013","0.001","29.775","0.003","90","","90.307","0.001","90","","3590","0.6","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C40 H54 N3 O Rh -","- C40 H54 N3 O Rh -","- C160 H216 N12 O4 Rh4 -","4","1","","Galiana-Cameo, María; Urriolabeitia, Asier; Barrenas, Eduardo; Passarelli, Vincenzo; Pérez-Torrente, Jesús J.; Di Giuseppe, Andrea; Polo, Víctor; Castarlenas, Ricardo","Metal‒Ligand Cooperative Proton Transfer as an Efficient Trigger for Rhodium-NHC-Pyridonato Catalyzed gem-Specific Alkyne Dimerization","ACS Catalysis","2021","11","12","7553","7567","10.1021/acscatal.1c00602","","","0.71073","MoKα","","0.0366","0.0282","","","0.06","0.0635","","","","","","1.041","","","","has coordinates,has disorder","266963","2021-07-04","01:37:01",""
"4518820","6.5335","0.0004","9.7082","0.0006","21.2586","0.0013","90","","90","","90","","1348.4","0.14","240","2","240","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C17 H18 O3 -","- C17 H18 O3 -","- C68 H72 O12 -","4","1","","Xu, Hao; Tan, Yun-Xuan; Xie, Pei-Pei; Ding, Rui; Liao, Qi; Zhang, Jian-Wei; Li, Qing-Hua; Wang, Yu-Hui; Hong, Xin; Lin, Guo-Qiang; Tian, Ping","Rhodium(III)-Catalyzed Asymmetric Reductive Cyclization of Cyclohexadienone-Containing 1,6-Dienes via an Anti-Michael/Michael Cascade Process","ACS Catalysis","2021","11","13","8015","8022","10.1021/acscatal.1c02431","","","1.54178","cukα","","0.0302","0.0299","","","0.0755","0.0761","","","","","","1.053","","","","has coordinates","266955","2021-07-04","01:31:14",""
"4518821","5.5908","0.0006","12.4361","0.0012","16.2473","0.0015","90","","90","","90","","1129.64","0.19","237","2","237","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C13 H18 O3 -","- C13 H18 O3 -","- C52 H72 O12 -","4","1","","Xu, Hao; Tan, Yun-Xuan; Xie, Pei-Pei; Ding, Rui; Liao, Qi; Zhang, Jian-Wei; Li, Qing-Hua; Wang, Yu-Hui; Hong, Xin; Lin, Guo-Qiang; Tian, Ping","Rhodium(III)-Catalyzed Asymmetric Reductive Cyclization of Cyclohexadienone-Containing 1,6-Dienes via an Anti-Michael/Michael Cascade Process","ACS Catalysis","2021","11","13","8015","8022","10.1021/acscatal.1c02431","","","1.54178","cukα","","0.0304","0.0295","","","0.072","0.0726","","","","","","1.054","","","","has coordinates","266955","2021-07-04","01:31:14",""
"4518822","9.7823","0.0005","6.7565","0.0003","11.0023","0.0005","90","","90.42","0.002","90","","727.17","0.06","246","2","246","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C15 H22 O4 -","- C15 H22 O4 -","- C30 H44 O8 -","2","1","","Xu, Hao; Tan, Yun-Xuan; Xie, Pei-Pei; Ding, Rui; Liao, Qi; Zhang, Jian-Wei; Li, Qing-Hua; Wang, Yu-Hui; Hong, Xin; Lin, Guo-Qiang; Tian, Ping","Rhodium(III)-Catalyzed Asymmetric Reductive Cyclization of Cyclohexadienone-Containing 1,6-Dienes via an Anti-Michael/Michael Cascade Process","ACS Catalysis","2021","11","13","8015","8022","10.1021/acscatal.1c02431","","","1.54178","cukα","","0.0329","0.0321","","","0.0787","0.0796","","","","","","1.084","","","","has coordinates","266955","2021-07-04","01:31:14",""
"4518823","5.5111","0.0002","13.0823","0.0004","19.6436","0.0006","90","","90","","90","","1416.26","0.08","155","2","155","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C17 H20 O3 -","- C17 H20 O3 -","- C68 H80 O12 -","4","1","","Xu, Hao; Tan, Yun-Xuan; Xie, Pei-Pei; Ding, Rui; Liao, Qi; Zhang, Jian-Wei; Li, Qing-Hua; Wang, Yu-Hui; Hong, Xin; Lin, Guo-Qiang; Tian, Ping","Rhodium(III)-Catalyzed Asymmetric Reductive Cyclization of Cyclohexadienone-Containing 1,6-Dienes via an Anti-Michael/Michael Cascade Process","ACS Catalysis","2021","11","13","8015","8022","10.1021/acscatal.1c02431","","","1.54178","cukα","","0.0298","0.0292","","","0.0777","0.0782","","","","","","1.065","","","","has coordinates","266955","2021-07-04","01:31:14",""
"4518824","6.5561","0.0007","10.1014","0.0013","22.992","0.002","90","","90","","90","","1522.7","0.3","267","2","267","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C15 H22 O4 -","- C15 H22 O4 -","- C60 H88 O16 -","4","1","","Xu, Hao; Tan, Yun-Xuan; Xie, Pei-Pei; Ding, Rui; Liao, Qi; Zhang, Jian-Wei; Li, Qing-Hua; Wang, Yu-Hui; Hong, Xin; Lin, Guo-Qiang; Tian, Ping","Rhodium(III)-Catalyzed Asymmetric Reductive Cyclization of Cyclohexadienone-Containing 1,6-Dienes via an Anti-Michael/Michael Cascade Process","ACS Catalysis","2021","11","13","8015","8022","10.1021/acscatal.1c02431","","","1.54178","cukα","","0.0482","0.0433","","","0.1126","0.1179","","","","","","1.044","","","","has coordinates","266955","2021-07-04","01:31:14",""
"4518825","7.7829","0.0003","6.2561","0.0003","14.2118","0.0006","90","","91.797","0.002","90","","691.64","0.05","270","2","270","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C17 H18 O3 -","- C17 H18 O3 -","- C34 H36 O6 -","2","1","","Xu, Hao; Tan, Yun-Xuan; Xie, Pei-Pei; Ding, Rui; Liao, Qi; Zhang, Jian-Wei; Li, Qing-Hua; Wang, Yu-Hui; Hong, Xin; Lin, Guo-Qiang; Tian, Ping","Rhodium(III)-Catalyzed Asymmetric Reductive Cyclization of Cyclohexadienone-Containing 1,6-Dienes via an Anti-Michael/Michael Cascade Process","ACS Catalysis","2021","11","13","8015","8022","10.1021/acscatal.1c02431","","","1.54178","cukα","","0.0373","0.0337","","","0.0874","0.0903","","","","","","1.082","","","","has coordinates","266955","2021-07-04","01:31:14",""
"4518826","10.2602","0.0009","10.2602","0.0009","61.043","0.005","90","","90","","120","","5565.2","0.8","153","2","153","2","","","","","","","","6","P 65","P 65","170","","","","- C16 H19 Br Mn N3 O3 -","- C16 H19 Br Mn N3 O3 -","- C192 H228 Br12 Mn12 N36 O36 -","12","2","","Wang, Lixian; Lin, Jin; Sun, Qiangsheng; Xia, Chungu; Sun, Wei","Amino Acid Derived Chiral Aminobenzimidazole Manganese Catalysts for Asymmetric Transfer Hydrogenation of Ketones","ACS Catalysis","2021","11","13","8033","8041","10.1021/acscatal.1c00616","","","0.71073","MoKα","","0.0479","0.039","","","0.1022","0.1068","","","","","","1","","","","has coordinates","266956","2021-07-04","01:31:59",""
"4518827","13.1249","0.001","18.8575","0.0014","20.0527","0.0015","90","","90","","90","","4963.1","0.6","153","2","153.15","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C21 H19 Br Mn N3 O3 -","- C21 H19 Br Mn N3 O3 -","- C168 H152 Br8 Mn8 N24 O24 -","8","2","","Wang, Lixian; Lin, Jin; Sun, Qiangsheng; Xia, Chungu; Sun, Wei","Amino Acid Derived Chiral Aminobenzimidazole Manganese Catalysts for Asymmetric Transfer Hydrogenation of Ketones","ACS Catalysis","2021","11","13","8033","8041","10.1021/acscatal.1c00616","","","0.71073","MoKα","","0.0458","0.0389","","","0.0938","0.0964","","","","","","1.098","","","","has coordinates","266956","2021-07-04","01:32:00",""
"4518828","29.0406","0.0016","16.9643","0.0009","19.5677","0.0011","90","","102.448","0.001","90","","9413.5","0.9","120","","120","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C55 H61 Hf N O2 -","- C55 H61 Hf N O2 -","- C440 H488 Hf8 N8 O16 -","8","1","","Goryunov, Georgy P.; Sharikov, Mikhail I.; Iashin, Andrei N.; Canich, Jo Ann M.; Mattler, Sarah J.; Hagadorn, John R.; Uborsky, Dmitry V.; Voskoboynikov, Alexander Z.","Rigid Postmetallocene Catalysts for Propylene Polymerization: Ligand Design Prevents the Temperature-Dependent Loss of Stereo- and Regioselectivities","ACS Catalysis","2021","11","13","8079","8086","10.1021/acscatal.1c01611","","","0.71073","MoKα","","0.027","0.0218","","","0.049","0.0517","","","","","","1.027","","","","has coordinates","266957","2021-07-04","01:32:31",""
"4518829","10.9084","0.0001","11.7353","0.0002","16.7685","0.0002","90","","90","","90","","2146.59","0.05","297","","297","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C22 H29 Cl N4 O2 -","- C22 H29 Cl N4 O2 -","- C88 H116 Cl4 N16 O8 -","4","1","","Xie, Ming-Sheng; Li, Ning; Tian, Yin; Wu, Xiao-Xia; Deng, Yun; Qu, Gui-Rong; Guo, Hai-Ming","Dynamic Kinetic Resolution of Carboxylic Esters Catalyzed by Chiral PPY N-Oxides: Synthesis of Nonsteroidal Anti-Inflammatory Drugs and Mechanistic Insights","ACS Catalysis","2021","11","13","8183","8196","10.1021/acscatal.1c01438","","x-ray","1.54184","CuKα","","0.0388","0.0376","","","0.1045","0.1055","","","","","","1.051","","","","has coordinates,has disorder","266958","2021-07-04","01:33:09",""
"4518830","19.2893","0.0001","19.2893","0.0001","6.0504","0.0001","90","","90","","90","","2251.22","0.04","293","2","293","2","","","","","","","","5","P 43","P 4cw","78","","","","- C23 H24 Cl N3 O3 -","- C23 H24 Cl N3 O3 -","- C92 H96 Cl4 N12 O12 -","4","1","","Xie, Ming-Sheng; Li, Ning; Tian, Yin; Wu, Xiao-Xia; Deng, Yun; Qu, Gui-Rong; Guo, Hai-Ming","Dynamic Kinetic Resolution of Carboxylic Esters Catalyzed by Chiral PPY N-Oxides: Synthesis of Nonsteroidal Anti-Inflammatory Drugs and Mechanistic Insights","ACS Catalysis","2021","11","13","8183","8196","10.1021/acscatal.1c01438","","x-ray","1.54184","CuKα","","0.039","0.0363","","","0.098","0.0998","","","","","","1.047","","","","has coordinates","266958","2021-07-04","01:33:10",""
"4518831","14.6667","0.0002","15.3682","0.0002","23.1466","0.0003","90","","90","","90","","5217.26","0.12","170","0.1","170","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C55 H65 Cl3 N8 O5 -","- C55 H65 Cl3 N8 O5 -","- C220 H260 Cl12 N32 O20 -","4","1","","Xie, Ming-Sheng; Li, Ning; Tian, Yin; Wu, Xiao-Xia; Deng, Yun; Qu, Gui-Rong; Guo, Hai-Ming","Dynamic Kinetic Resolution of Carboxylic Esters Catalyzed by Chiral PPY N-Oxides: Synthesis of Nonsteroidal Anti-Inflammatory Drugs and Mechanistic Insights","ACS Catalysis","2021","11","13","8183","8196","10.1021/acscatal.1c01438","","x-ray","1.54184","CuKα","","0.0519","0.0503","","","0.1373","0.1391","","","","","","1.037","","","","has coordinates","266958","2021-07-04","01:33:10",""
"4518848","17.1276","0.0012","17.7163","0.0012","17.8919","0.0013","112.381","0.002","115.776","0.002","90.585","0.002","4418.7","0.6","100","","100","","","","","","","","","8","P -1","-P 1","2","","","","- C35 H35 Cl3 F3 O10 P3 Pt S -","- C35 H35 Cl3 F3 O10 P3 Pt S -","- C140 H140 Cl12 F12 O40 P12 Pt4 S4 -","4","2","","Li, Chengcheng; Chang, Xiao-Yong; Huo, Luqiong; Tan, Haibo; Xing, Xiangyou; Xu, Chen","Hydration of Cyanohydrins by Highly Active Cationic Pt Catalysts: Mechanism and Scope","ACS Catalysis","2021","11","14","8716","8726","10.1021/acscatal.1c02254","","x-ray","0.71073","MoKα","","0.0787","0.0593","","","0.1527","0.1675","","","","","","1.057","","","","has coordinates,has disorder","267926","2021-08-03","23:30:16",""
"4518849","9.3276","0.0006","10.4475","0.0007","21.4237","0.0014","98.845","0.002","100.326","0.002","94.635","0.002","2016.9","0.2","100","","100","","","","","","","","","8","P -1","-P 1","2","","","","- C38 H35 F6 Fe O7 P3 Pt S2 -","- C38 H35 F6 Fe O7 P3 Pt S2 -","- C76 H70 F12 Fe2 O14 P6 Pt2 S4 -","2","1","","Li, Chengcheng; Chang, Xiao-Yong; Huo, Luqiong; Tan, Haibo; Xing, Xiangyou; Xu, Chen","Hydration of Cyanohydrins by Highly Active Cationic Pt Catalysts: Mechanism and Scope","ACS Catalysis","2021","11","14","8716","8726","10.1021/acscatal.1c02254","","x-ray","0.71073","MoKα","","0.0478","0.0406","","","0.0908","0.0944","","","","","","1.095","","","","has coordinates,has disorder","267926","2021-08-03","23:30:16",""
"4518850","12.0101","0.0007","13.0185","0.0008","20.5982","0.0012","89.708","0.003","73.604","0.003","66.285","0.003","2807.1","0.3","150","","150","","","","","","","","","10","P -1","-P 1","2","","","","- C55.5 H51 F6 Fe I N O7 P3 Pt S2 -","- C55.5 H51 F6 Fe I N O7 P3 Pt S2 -","- C111 H102 F12 Fe2 I2 N2 O14 P6 Pt2 S4 -","2","1","","Li, Chengcheng; Chang, Xiao-Yong; Huo, Luqiong; Tan, Haibo; Xing, Xiangyou; Xu, Chen","Hydration of Cyanohydrins by Highly Active Cationic Pt Catalysts: Mechanism and Scope","ACS Catalysis","2021","11","14","8716","8726","10.1021/acscatal.1c02254","","x-ray","1.54184","CuKα","","0.0543","0.0515","","","0.1301","0.1331","","","","","","1.048","","","","has coordinates,has disorder","267926","2021-08-03","23:30:16",""
"4518851","14.8139","0.0007","9.5761","0.0005","27.8457","0.0012","90","","102.566","0.002","90","","3855.6","0.3","150","","150","","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C34 H32 Cl4 F3 O4 P3 Pt S -","- C34 H32 Cl4 F3 O4 P3 Pt S -","- C136 H128 Cl16 F12 O16 P12 Pt4 S4 -","4","1","","Li, Chengcheng; Chang, Xiao-Yong; Huo, Luqiong; Tan, Haibo; Xing, Xiangyou; Xu, Chen","Hydration of Cyanohydrins by Highly Active Cationic Pt Catalysts: Mechanism and Scope","ACS Catalysis","2021","11","14","8716","8726","10.1021/acscatal.1c02254","","x-ray","1.54178","CuKα","","0.0386","0.0358","","","0.1093","0.1117","","","","","","1.111","","","","has coordinates,has disorder","267926","2021-08-03","23:30:16",""
"4518852","11.1267","0.0013","13.0225","0.0015","28.766","0.004","102.068","0.004","96.51","0.004","93.444","0.004","4034.6","0.9","100","","100","","","","","","","","","8","P -1","-P 1","2","","","","- C38 H35 Cl3 F3 O4 P3 Pt S -","- C38 H35 Cl3 F3 O4 P3 Pt S -","- C152 H140 Cl12 F12 O16 P12 Pt4 S4 -","4","2","","Li, Chengcheng; Chang, Xiao-Yong; Huo, Luqiong; Tan, Haibo; Xing, Xiangyou; Xu, Chen","Hydration of Cyanohydrins by Highly Active Cationic Pt Catalysts: Mechanism and Scope","ACS Catalysis","2021","11","14","8716","8726","10.1021/acscatal.1c02254","","x-ray","0.71073","MoKα","","0.0792","0.0558","","","0.1163","0.125","","","","","","1.047","","","","has coordinates,has disorder","267926","2021-08-03","23:30:16",""
"4518856","10.4985","0.0013","11.4124","0.001","13.4302","0.0012","79.15","0.007","89.525","0.008","79.395","0.009","1552.8","0.3","293","2","293","2","","","","","","","","9","P -1","-P 1","2","","","","- C56 H72 Cl2 F6 N2 O6 P2 Pd2 S2 -","- C56 H72 Cl2 F6 N2 O6 P2 Pd2 S2 -","- C56 H72 Cl2 F6 N2 O6 P2 Pd2 S2 -","1","0.5","","So, Chau Ming; Yuen, On Ying; Ng, Shan Shan; Chen, Zicong","General Chemoselective Suzuki‒Miyaura Coupling of Polyhalogenated Aryl Triflates Enabled by an Alkyl-Heteroaryl-Based Phosphine Ligand","ACS Catalysis","2021","11","13","7820","7827","10.1021/acscatal.1c02146","","x-ray","0.71073","MoKα","","0.1135","0.0662","","","0.1031","0.1246","","","","","","0.998","","","","has coordinates","266939","2021-07-03","19:34:25",""
"4518857","18.9569","0.0014","14.9929","0.0011","23.8375","0.0018","90","","104.419","0.001","90","","6561.7","0.8","133","2","133","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C73 H88 B2 N4 Na O5 Rh S2 -","- C73 H88 B2 N4 Na O5 Rh S2 -","- C292 H352 B8 N16 Na4 O20 Rh4 S8 -","4","1","","Barlow, Jeffrey M.; Ziller, Joseph W.; Yang, Jenny Y.","Inhibiting the Hydrogen Evolution Reaction (HER) with Proximal Cations: A Strategy for Promoting Selective Electrocatalytic Reduction","ACS Catalysis","2021","11","13","8155","8164","10.1021/acscatal.1c01527","","","0.71073","MoKα","","0.0602","0.0438","","","0.1067","0.1165","","","","","","1.032","","","","has coordinates,has disorder","266940","2021-07-03","19:34:48",""
"4518858","8.2674","0.0009","9.8268","0.001","10.9563","0.0011","116.565","0.0011","96.392","0.0012","103.022","0.0011","752.35","0.14","88","2","88","2","","","","","","","","8","P -1","-P 1","2","","","","- C9 H19 B F4 N O Rh S2 -","- C9 H19 B F4 N O Rh S2 -","- C18 H38 B2 F8 N2 O2 Rh2 S4 -","2","1","","Barlow, Jeffrey M.; Ziller, Joseph W.; Yang, Jenny Y.","Inhibiting the Hydrogen Evolution Reaction (HER) with Proximal Cations: A Strategy for Promoting Selective Electrocatalytic Reduction","ACS Catalysis","2021","11","13","8155","8164","10.1021/acscatal.1c01527","","","0.71073","MoKα","","0.0211","0.0204","","","0.0541","0.0546","","","","","","1.068","","","","has coordinates","266941","2021-07-03","19:35:10",""
"4518859","16.3353","0.0011","14.4426","0.0011","12.0371","0.0009","90","","90","","90","","2839.8","0.4","103","2","103","2","","","","","","","","8","P n a 21","P 2c -2n","33","","","","- C25 H43 B F4 Mn N O2 P2 -","- C25 H43 B F4 Mn N O2 P2 -","- C100 H172 B4 F16 Mn4 N4 O8 P8 -","4","1","","Schlenker, Kevin; Christensen, Elizabeth G.; Zhanserkeev, Asylbek A.; McDonald, Gabriel R.; Yang, Emily L.; Lutz, Kevin T.; Steele, Ryan P.; VanderLinden, Ryan T.; Saouma, Caroline T.","Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst","ACS Catalysis","2021","11","13","8358","8369","10.1021/acscatal.1c01709","","","0.71073","MoKα","","0.0556","0.0398","","","0.0715","0.0764","","","","","","0.994","","","","has coordinates,has disorder","266942","2021-07-03","19:36:19",""
"4518860","17.7198","0.0007","12.1114","0.0005","15.6986","0.0007","90","","112.202","0.002","90","","3119.3","0.2","103","2","103","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H50 Mn N O5 P2 -","- C30 H50 Mn N O5 P2 -","- C120 H200 Mn4 N4 O20 P8 -","4","1","","Schlenker, Kevin; Christensen, Elizabeth G.; Zhanserkeev, Asylbek A.; McDonald, Gabriel R.; Yang, Emily L.; Lutz, Kevin T.; Steele, Ryan P.; VanderLinden, Ryan T.; Saouma, Caroline T.","Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst","ACS Catalysis","2021","11","13","8358","8369","10.1021/acscatal.1c01709","","","0.71073","MoKα","","0.0722","0.04","","","0.0759","0.0863","","","","","","1.018","","","","has coordinates","266942","2021-07-03","19:36:20",""
"4518861","14.762","0.008","15.414","0.008","19.157","0.01","104.574","0.019","100.59","0.02","113.484","0.016","3666","3","103","2","103","2","","","","","","","","7","P -1","-P 1","2","","","","- C32 H54 K Mn N O5.5 P2 -","- C32 H54 K Mn N O5.5 P2 -","- C128 H216 K4 Mn4 N4 O22 P8 -","4","2","","Schlenker, Kevin; Christensen, Elizabeth G.; Zhanserkeev, Asylbek A.; McDonald, Gabriel R.; Yang, Emily L.; Lutz, Kevin T.; Steele, Ryan P.; VanderLinden, Ryan T.; Saouma, Caroline T.","Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst","ACS Catalysis","2021","11","13","8358","8369","10.1021/acscatal.1c01709","","","0.71073","MoKα","","0.1445","0.0838","","","0.1926","0.2324","","","","","","1.052","","","","has coordinates,has disorder","266942","2021-07-03","19:36:20",""
"4518862","40.52","0.005","11.0361","0.0012","29.824","0.003","90","","99.137","0.003","90","","13168","3","165","2","165","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C58 H105 K Mn N O15 P2 -","- C58 H105 K Mn N O15 P2 -","- C464 H840 K8 Mn8 N8 O120 P16 -","8","1","","Schlenker, Kevin; Christensen, Elizabeth G.; Zhanserkeev, Asylbek A.; McDonald, Gabriel R.; Yang, Emily L.; Lutz, Kevin T.; Steele, Ryan P.; VanderLinden, Ryan T.; Saouma, Caroline T.","Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst","ACS Catalysis","2021","11","13","8358","8369","10.1021/acscatal.1c01709","","","0.71073","MoKα","","0.0599","0.0443","","","0.1209","0.1332","","","","","","1.056","","","","has coordinates,has disorder","266942","2021-07-03","19:36:20",""
"4518934","10.5492","0.0004","10.6045","0.0005","15.0677","0.0008","90","","90","","90","","1685.61","0.14","295","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C19 H15 Cl F3 N O -","- C19 H15 Cl F3 N O -","- C76 H60 Cl4 F12 N4 O4 -","4","1","","Xu, Lei; Zhong, Sishi; Yang, Qian; Wei, Jie; Zou, Jiaming; Li, Hongxiang; Cai, Yunfei","Catalytic Asymmetric Radical-Mediated Three-Component Piancatelli-Type Rearrangement of Furylalkenes","ACS Catalysis","2021","11","16","10198","10207","10.1021/acscatal.1c03119","","x-ray","0.71073","MoKα","","0.0813","0.0525","","","0.1086","0.129","","","","","","1.024","","","","has coordinates","268478","2021-09-04","02:57:00",""
"4518935","8.6182","0.0004","7.3866","0.0004","19.3609","0.001","90","","93.692","0.004","90","","1229.94","0.11","292","2","292","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C28 H24 Cl F2 N O3 -","- C28 H24 Cl F2 N O3 -","- C56 H48 Cl2 F4 N2 O6 -","2","1","","Xu, Lei; Zhong, Sishi; Yang, Qian; Wei, Jie; Zou, Jiaming; Li, Hongxiang; Cai, Yunfei","Catalytic Asymmetric Radical-Mediated Three-Component Piancatelli-Type Rearrangement of Furylalkenes","ACS Catalysis","2021","11","16","10198","10207","10.1021/acscatal.1c03119","","x-ray","0.71073","MoKα","","0.09","0.0612","","","0.147","0.172","","","","","","1.048","","","","has coordinates","268478","2021-09-04","02:57:00",""
"4518936","18.358","0.003","10.6384","0.0011","20.055","0.002","90","","100.967","0.006","90","","3845.2","0.8","173","2","173","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C39 H42 N4 O4 P2 Rh2 -","- C39 H42 N4 O4 P2 Rh2 -","- C156 H168 N16 O16 P8 Rh8 -","4","1","","Lu, Wenkui; Zhu, Xiaoyu; Yang, Liqun; Wu, Xiaoyu; Xie, Xiaomin; Zhang, Zhaoguo","Distinct Catalytic Performance of Dirhodium(II) Complexes with ortho-Metalated DPPP in Dehydrosilylation of Styrene Derivatives with Alkoxysilanes","ACS Catalysis","2021","11","16","10190","10197","10.1021/acscatal.1c02129","","","1.54178","CuKα","","0.0263","0.0211","","","0.0472","0.0489","","","","","","1.039","","","","has coordinates","268479","2021-09-04","02:57:27",""
"4518937","9.8701","0.0002","21.0572","0.0004","16.6273","0.0003","90","","90","","90","","3455.76","0.11","173","2","173","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C34 H39 O7 P3 Rh2 -","- C34 H39 O7 P3 Rh2 -","- C136 H156 O28 P12 Rh8 -","4","0.5","","Lu, Wenkui; Zhu, Xiaoyu; Yang, Liqun; Wu, Xiaoyu; Xie, Xiaomin; Zhang, Zhaoguo","Distinct Catalytic Performance of Dirhodium(II) Complexes with ortho-Metalated DPPP in Dehydrosilylation of Styrene Derivatives with Alkoxysilanes","ACS Catalysis","2021","11","16","10190","10197","10.1021/acscatal.1c02129","","","1.54178","CuKα","","0.0284","0.0238","","","0.0559","0.0576","","","","","","1.106","","","","has coordinates","268479","2021-09-04","02:57:27",""
"4518945","5.067","0.0002","18.8912","0.0009","20.6194","0.001","90","","90","","90","","1973.72","0.16","193","","193","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C23 H31 N O -","- C23 H31 N O -","- C92 H124 N4 O4 -","4","1","","Zhou, Fang; Zhu, Shaolin","Catalytic Asymmetric Hydroalkylation of α,β-Unsaturated Amides Enabled by Regio-Reversed and Enantiodifferentiating syn-Hydronickellation","ACS Catalysis","2021","11","14","8766","8773","10.1021/acscatal.1c02299","","","0.71073","MoKα","","0.0548","0.047","","","0.1123","0.1186","","","","","","1.022","","","","has coordinates","267919","2021-08-03","19:40:15",""
"4518946","10.1942","0.0009","10.1942","0.0009","14.1934","0.0017","90","","90","","120","","1277.4","0.2","193","","193","","","","","","","","","4","P 32","P 32","145","","","","- C20 H25 N O -","- C20 H25 N O -","- C60 H75 N3 O3 -","3","1","","Zhou, Fang; Zhu, Shaolin","Catalytic Asymmetric Hydroalkylation of α,β-Unsaturated Amides Enabled by Regio-Reversed and Enantiodifferentiating syn-Hydronickellation","ACS Catalysis","2021","11","14","8766","8773","10.1021/acscatal.1c02299","","","0.71073","MoKα","","0.0712","0.0517","","","0.115","0.1263","","","","","","1.032","","","","has coordinates","267920","2021-08-03","19:40:35",""
"4518975","9.487","0.0019","10.576","0.003","15.286","0.003","96.2","0.04","91.16","0.03","116.58","0.03","1359.5","0.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C60 H64 Cl2 N4 P2 Pd2 -","- C60 H64 Cl2 N4 P2 Pd2 -","- C60 H64 Cl2 N4 P2 Pd2 -","1","0.5","","Ence, Chloe C.; Martinez, Erin E.; Himes, Samuel R.; Nazari, S. Hadi; Moreno, Mariur Rodriguez; Matu, Manase F.; Larsen, Samantha G.; Gassaway, Kyle J.; Valdivia-Berroeta, Gabriel A.; Smith, Stacey J.; Ess, Daniel H.; Michaelis, David J.","Experiment and Theory of Bimetallic Pd-Catalyzed α-Arylation and Annulation for Naphthalene Synthesis","ACS Catalysis","2021","11","16","10394","10404","10.1021/acscatal.1c02731","","","1.54178","CuKα","","0.0516","0.0433","","","0.1022","0.1053","","","","","","1.089","","","","has coordinates","268407","2021-09-03","19:36:48",""
"4518976","38.6949","0.0018","17.3828","0.0007","19.7361","0.0008","90","","99.654","0.003","90","","13087","1","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C54 H57 Cl6 N4 P2 Pd3 -","- C54 H57 Cl6 N4 P2 Pd3 -","- C432 H456 Cl48 N32 P16 Pd24 -","8","1","","Ence, Chloe C.; Martinez, Erin E.; Himes, Samuel R.; Nazari, S. Hadi; Moreno, Mariur Rodriguez; Matu, Manase F.; Larsen, Samantha G.; Gassaway, Kyle J.; Valdivia-Berroeta, Gabriel A.; Smith, Stacey J.; Ess, Daniel H.; Michaelis, David J.","Experiment and Theory of Bimetallic Pd-Catalyzed α-Arylation and Annulation for Naphthalene Synthesis","ACS Catalysis","2021","11","16","10394","10404","10.1021/acscatal.1c02731","","","1.54178","CuKα","","0.0835","0.0701","","","0.1881","0.205","","","","","","0.671","","","","has coordinates","302047","2025-09-07","14:15:44",""
"4518977","14.761","0.004","15.803","0.005","17.805","0.005","111.215","0.008","104.832","0.008","96.15","0.008","3649.7","1.9","100","2","100","2","","","","","","","","10","P -1","-P 1","2","","","","- C62.46 H62.16 Ag0.16 F9.46 I N4 O10.62 P2 Pd2 S3.16 -","- C62.4615 H62.155 Ag0.15375 F9.4605 I N4 O10.6135 P2 Pd2 S3.1535 -","- C124.923 H124.31 Ag0.3075 F18.921 I2 N8 O21.227 P4 Pd4 S6.307 -","2","1","","Ence, Chloe C.; Martinez, Erin E.; Himes, Samuel R.; Nazari, S. Hadi; Moreno, Mariur Rodriguez; Matu, Manase F.; Larsen, Samantha G.; Gassaway, Kyle J.; Valdivia-Berroeta, Gabriel A.; Smith, Stacey J.; Ess, Daniel H.; Michaelis, David J.","Experiment and Theory of Bimetallic Pd-Catalyzed α-Arylation and Annulation for Naphthalene Synthesis","ACS Catalysis","2021","11","16","10394","10404","10.1021/acscatal.1c02731","","","0.71073","MoKα","","0.0765","0.0608","","","0.1567","0.1707","","","","","","1.119","","","","has coordinates,has disorder","268409","2021-09-03","19:37:50",""
"4518978","10.9294","0.0005","12.06","0.0006","14.6295","0.0007","70.649","0.002","71.301","0.002","71.001","0.002","1670.63","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C29 H31 Cl8 N2 P Pd -","- C29 H31 Cl8 N2 P Pd -","- C58 H62 Cl16 N4 P2 Pd2 -","2","1","","Ence, Chloe C.; Martinez, Erin E.; Himes, Samuel R.; Nazari, S. Hadi; Moreno, Mariur Rodriguez; Matu, Manase F.; Larsen, Samantha G.; Gassaway, Kyle J.; Valdivia-Berroeta, Gabriel A.; Smith, Stacey J.; Ess, Daniel H.; Michaelis, David J.","Experiment and Theory of Bimetallic Pd-Catalyzed α-Arylation and Annulation for Naphthalene Synthesis","ACS Catalysis","2021","11","16","10394","10404","10.1021/acscatal.1c02731","","","1.54178","CuKα","","0.0273","0.026","","","0.0662","0.0672","","","","","","1.049","","","","has coordinates,has disorder","268410","2021-09-03","19:38:15",""
"4518979","11.5675","0.0011","15.2858","0.0015","18.2662","0.0017","90","","90","","90","","3229.8","0.5","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H17 N O2 -","- C20 H17 N O2 -","- C160 H136 N8 O16 -","8","1","","Yanagimoto, Aika; Uwabe, Yota; Wu, Qikun; Muto, Kei; Yamaguchi, Junichiro","Convergent Azaspirocyclization of Bromoarenes with N-Tosylhydrazones by a Palladium Catalyst","ACS Catalysis","2021","11","16","10429","10435","10.1021/acscatal.1c02627","","","1.5418","CuKα","","0.0402","0.0368","","","0.0887","0.0908","","","","","","1.07","","","","has coordinates","268411","2021-09-03","19:38:38",""
"4518980","12.6518","0.0002","15.3285","0.0003","16.7761","0.0004","90","","104.703","0.002","90","","3146.91","0.11","99.97","0.11","99.97","0.11","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C32 H46 F Mn N2 O2 P2 -","- C32 H46 F Mn N2 O2 P2 -","- C128 H184 F4 Mn4 N8 O8 P8 -","4","1","","Zhou, Quan-Quan; Zou, You-Quan; Kar, Sayan; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David","Manganese-Pincer-Catalyzed Nitrile Hydration, α-Deuteration, and α-Deuterated Amide Formation via Metal Ligand Cooperation","ACS Catalysis","2021","11","16","10239","10245","10.1021/acscatal.1c01748","","x-ray","1.54184","CuKα","","0.0421","0.0388","","","0.103","0.1051","","","","","","1.048","","","","has coordinates","268412","2021-09-03","19:39:12",""
"4518981","12.92524","0.00018","16.7518","0.0002","16.3352","0.0002","90","","101.96","0.0013","90","","3460.14","0.08","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C32 H47 Mn N2 O2 P2 -","- C32 H47 Mn N2 O2 P2 -","- C128 H188 Mn4 N8 O8 P8 -","4","1","","Zhou, Quan-Quan; Zou, You-Quan; Kar, Sayan; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David","Manganese-Pincer-Catalyzed Nitrile Hydration, α-Deuteration, and α-Deuterated Amide Formation via Metal Ligand Cooperation","ACS Catalysis","2021","11","16","10239","10245","10.1021/acscatal.1c01748","","x-ray","1.54184","CuKα","","0.035","0.0332","","","0.086","0.087","","","","","","1.055","","","","has coordinates,has disorder","268413","2021-09-03","19:39:37",""
"4518982","12.1759","0.0003","13.3287","0.0003","25.6006","0.0006","90","","90","","90","","4154.69","0.17","99.99","0.1","99.99","0.1","","","","","","","","9","P 21 21 21","P 2ac 2ab","19","","","","- C36 H53 Cl2 F3 Mn N2 O5 P2 S -","- C36 H53 Cl2 F3 Mn N2 O5 P2 S -","- C144 H212 Cl8 F12 Mn4 N8 O20 P8 S4 -","4","1","","Zhou, Quan-Quan; Zou, You-Quan; Kar, Sayan; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David","Manganese-Pincer-Catalyzed Nitrile Hydration, α-Deuteration, and α-Deuterated Amide Formation via Metal Ligand Cooperation","ACS Catalysis","2021","11","16","10239","10245","10.1021/acscatal.1c01748","","x-ray","0.71073","MoKα","","0.0536","0.0465","","","0.1097","0.1135","","","","","","1.052","","","","has coordinates,has disorder","268414","2021-09-03","19:40:02",""
"4518983","18.259","0.003","17.663","0.002","11.5624","0.0013","90","","104.816","0.005","90","","3605","0.8","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C48 H40 N4 Ni -","- C48 H40 N4 Ni -","- C192 H160 N16 Ni4 -","4","1","","Tortajada, Andreu; Menezes Correia, Jose Tiago; Serrano, Eloisa; Monleón, Alicia; Tampieri, Alberto; Day, Craig S.; Juliá-Hernández, Francisco; Martin, Ruben","Ligand-Controlled Regiodivergent Catalytic Amidation of Unactivated Secondary Alkyl Bromides","ACS Catalysis","2021","11","16","10223","10227","10.1021/acscatal.1c02913","","","0.71073","MoKα","","0.2162","0.0756","","","0.1124","0.153","","","","","","0.97","","","","has coordinates,has disorder","268415","2021-09-03","19:40:56",""
"4518984","17.2651","0.0013","8.0978","0.0006","20.5663","0.0016","90","","102.933","0.002","90","","2802.4","0.4","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C32 H40 N4 Ni -","- C32 H40 N4 Ni -","- C128 H160 N16 Ni4 -","4","1","","Tortajada, Andreu; Menezes Correia, Jose Tiago; Serrano, Eloisa; Monleón, Alicia; Tampieri, Alberto; Day, Craig S.; Juliá-Hernández, Francisco; Martin, Ruben","Ligand-Controlled Regiodivergent Catalytic Amidation of Unactivated Secondary Alkyl Bromides","ACS Catalysis","2021","11","16","10223","10227","10.1021/acscatal.1c02913","","","0.71073","MoKα","","0.0863","0.0468","","","0.0965","0.1106","","","","","","1.028","","","","has coordinates,has disorder","268416","2021-09-03","19:41:23",""
"4518985","8.1133","0.0001","10.8783","0.0002","30.3409","0.0005","90","","91.993","0.002","90","","2676.23","0.07","93","2","93","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H42 Fe N2 O2 P2 -","- C19 H42 Fe N2 O2 P2 -","- C76 H168 Fe4 N8 O8 P8 -","4","1","","Townsend, Tanya M.; Bernskoetter, Wesley H.; Hazari, Nilay; Mercado, Brandon Q.","Dehydrogenative Synthesis of Carbamates from Formamides and Alcohols Using a Pincer-Supported Iron Catalyst","ACS Catalysis","2021","11","16","10614","10624","10.1021/acscatal.1c02718","","","1.54184","CuKα","","0.0651","0.0538","","","0.135","0.1445","","","","","","1.054","","","","has coordinates","268417","2021-09-03","19:42:25",""
"4518986","8.1307","0.0005","13.0711","0.0008","13.4922","0.0009","74.165","0.005","79.061","0.005","83.962","0.005","1352.27","0.15","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H44 Fe N2 O2 P2 -","- C25 H44 Fe N2 O2 P2 -","- C50 H88 Fe2 N4 O4 P4 -","2","1","","Townsend, Tanya M.; Bernskoetter, Wesley H.; Hazari, Nilay; Mercado, Brandon Q.","Dehydrogenative Synthesis of Carbamates from Formamides and Alcohols Using a Pincer-Supported Iron Catalyst","ACS Catalysis","2021","11","16","10614","10624","10.1021/acscatal.1c02718","","","0.71073","MoKα","","0.1034","0.0638","","","0.145","0.1733","","","","","","1.029","","","","has coordinates","268417","2021-09-03","19:42:28",""
"4518987","11.3294","0.0002","14.7816","0.0003","18.2519","0.0003","110.842","0.0016","92.5202","0.0015","100.479","0.0016","2789.23","0.1","93","2","93","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H48 Fe N2 O2 P2 -","- C24 H48 Fe N2 O2 P2 -","- C96 H192 Fe4 N8 O8 P8 -","4","2","","Townsend, Tanya M.; Bernskoetter, Wesley H.; Hazari, Nilay; Mercado, Brandon Q.","Dehydrogenative Synthesis of Carbamates from Formamides and Alcohols Using a Pincer-Supported Iron Catalyst","ACS Catalysis","2021","11","16","10614","10624","10.1021/acscatal.1c02718","","","0.71073","MoKα","","0.0997","0.0848","","","0.1933","0.1997","","","","","","1.169","","","","has coordinates","268417","2021-09-03","19:42:37",""
"4518988","19.181","0.0006","12.4038","0.0004","22.3606","0.0008","90","","90","","90","","5320","0.3","93","2","93","2","","","","","","","","7","C m c e","-C 2ac 2","64","","","","- C24 H45 Fe N O P2 S -","- C24 H45 Fe N O P2 S -","- C192 H360 Fe8 N8 O8 P16 S8 -","8","0.5","","Townsend, Tanya M.; Bernskoetter, Wesley H.; Hazari, Nilay; Mercado, Brandon Q.","Dehydrogenative Synthesis of Carbamates from Formamides and Alcohols Using a Pincer-Supported Iron Catalyst","ACS Catalysis","2021","11","16","10614","10624","10.1021/acscatal.1c02718","","","0.71073","MoKα","","0.0255","0.0234","","","0.0598","0.0607","","","","","","1.066","","","","has coordinates","268417","2021-09-03","19:42:40",""
"4518989","8.4036","0.0013","8.9796","0.0011","11.167","0.001","79.028","0.009","81.338","0.01","63.09","0.014","735.69","0.18","149.99","0.1","149.99","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C14 H11 Mo N3 O4 -","- C14 H11 Mo N3 O4 -","- C28 H22 Mo2 N6 O8 -","2","1","","Li, Weikang; Huang, Ming; Liu, Jiahao; Huang, Yong-Liang; Lan, Xiao-Bing; Ye, Zongren; Zhao, Cunyuan; Liu, Yan; Ke, Zhuofeng","Enhanced Hydride Donation Achieved Molybdenum Catalyzed Direct N-Alkylation of Anilines or Nitroarenes with Alcohols: From Computational Design to Experiment","ACS Catalysis","2021","11","16","10377","10382","10.1021/acscatal.1c02956","","x-ray","1.54184","CuKα","","0.117","0.1079","","","0.2775","0.2885","","","","","","1.089","","","","has coordinates","268418","2021-09-03","19:43:28",""
"4518990","13.3874","0.0002","8.8532","0.0001","25.1701","0.0003","90","","90","","90","","2983.19","0.07","150","0.1","150","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Mo-1","","- C13 H12 Mo N4 O4 -","- C13 H12 Mo N4 O4 -","- C104 H96 Mo8 N32 O32 -","8","1","","Li, Weikang; Huang, Ming; Liu, Jiahao; Huang, Yong-Liang; Lan, Xiao-Bing; Ye, Zongren; Zhao, Cunyuan; Liu, Yan; Ke, Zhuofeng","Enhanced Hydride Donation Achieved Molybdenum Catalyzed Direct N-Alkylation of Anilines or Nitroarenes with Alcohols: From Computational Design to Experiment","ACS Catalysis","2021","11","16","10377","10382","10.1021/acscatal.1c02956","","","1.54184","CuKα","","0.0397","0.0347","","","0.0905","0.0946","","","","","","1.077","","","","has coordinates","268419","2021-09-03","19:43:54",""
"4518991","7.898","0.0005","14.1645","0.0008","17.4273","0.001","90","","98.613","0.003","90","","1927.6","0.2","150","2","150","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C17 H20 Mo N4 O4 -","- C17 H20 Mo N4 O4 -","- C68 H80 Mo4 N16 O16 -","4","1","","Li, Weikang; Huang, Ming; Liu, Jiahao; Huang, Yong-Liang; Lan, Xiao-Bing; Ye, Zongren; Zhao, Cunyuan; Liu, Yan; Ke, Zhuofeng","Enhanced Hydride Donation Achieved Molybdenum Catalyzed Direct N-Alkylation of Anilines or Nitroarenes with Alcohols: From Computational Design to Experiment","ACS Catalysis","2021","11","16","10377","10382","10.1021/acscatal.1c02956","","","1.34138","GaKα","","0.0665","0.0452","","","0.114","0.1262","","","","","","1.059","","","","has coordinates","268420","2021-09-03","19:44:16",""
"4518992","9.0787","0.0002","9.6059","0.0002","11.9391","0.0003","85.356","0.002","80.16","0.002","68.34","0.002","953.26","0.04","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H20 Br2 N2 Ni -","- C20 H20 Br2 N2 Ni -","- C40 H40 Br4 N4 Ni2 -","2","1","","Kolluru, Srinivas; Singh, Manvendra; Gaskins, Bryce; Boskovic, Zarko","Nickel-Catalyzed Annulations of ortho-Haloarylimines","ACS Catalysis","2021","11","16","10351","10361","10.1021/acscatal.1c03092","","","1.54178","CuKα","","0.0501","0.0368","","","0.0844","0.0891","","","","","","1.043","","","","has coordinates","268421","2021-09-03","19:44:37",""
"4518993","16.5425","0.0005","9.582","0.0003","17.3269","0.0005","90","","109.906","0.001","90","","2582.39","0.14","199.99","","199.99","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C30 H22 Cl N O0.61 P Pd -","- C30 H22 Cl N O0.61 P Pd -","- C120 H88 Cl4 N4 O2.44 P4 Pd4 -","4","1","","Kolluru, Srinivas; Singh, Manvendra; Gaskins, Bryce; Boskovic, Zarko","Nickel-Catalyzed Annulations of ortho-Haloarylimines","ACS Catalysis","2021","11","16","10351","10361","10.1021/acscatal.1c03092","","","1.54178","CuKα","","0.0492","0.0472","","","0.1294","0.1313","","","","","","1.151","","","","has coordinates,has disorder","268422","2021-09-03","19:45:03",""
"4518994","8.9273","0.0003","9.4515","0.0003","11.9381","0.0004","86.117","0.001","80.324","0.001","67.532","0.001","917.58","0.05","199.99","","199.99","","","","","","","","","5","P -1","-P 1","2","","","","- C20 H20 Cl2 N2 Ni -","- C20 H20 Cl2 N2 Ni -","- C40 H40 Cl4 N4 Ni2 -","2","1","","Kolluru, Srinivas; Singh, Manvendra; Gaskins, Bryce; Boskovic, Zarko","Nickel-Catalyzed Annulations of ortho-Haloarylimines","ACS Catalysis","2021","11","16","10351","10361","10.1021/acscatal.1c03092","","","1.54178","CuKα","","0.028","0.0276","","","0.0707","0.071","","","","","","1.068","","","","has coordinates","268423","2021-09-03","19:45:24",""
"4518995","8.0773","0.0004","9.9718","0.0005","13.0748","0.0006","105.435","0.002","91.184","0.002","91.402","0.002","1014.42","0.09","199.99","","199.99","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H24 Br N2 Ni -","- C23 H24 Br N2 Ni -","- C46 H48 Br2 N4 Ni2 -","2","1","","Kolluru, Srinivas; Singh, Manvendra; Gaskins, Bryce; Boskovic, Zarko","Nickel-Catalyzed Annulations of ortho-Haloarylimines","ACS Catalysis","2021","11","16","10351","10361","10.1021/acscatal.1c03092","","","1.54178","CuKα","","0.027","0.0258","","","0.0669","0.0678","","","","","","1.039","","","","has coordinates","268424","2021-09-03","19:45:47",""
"4518996","8.0595","0.0002","30.6742","0.0007","8.6369","0.0002","90","","112.236","0.002","90","","1976.41","0.09","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H20 Br2 N2 Ni -","- C20 H20 Br2 N2 Ni -","- C80 H80 Br8 N8 Ni4 -","4","1","","Kolluru, Srinivas; Singh, Manvendra; Gaskins, Bryce; Boskovic, Zarko","Nickel-Catalyzed Annulations of ortho-Haloarylimines","ACS Catalysis","2021","11","16","10351","10361","10.1021/acscatal.1c03092","","","1.54178","CuKα","","0.0521","0.041","","","0.1012","0.1063","","","","","","1.004","","","","has coordinates","268425","2021-09-03","19:46:09",""
"4518997","27.33","0.011","9.978","0.004","17.222","0.006","90","","90.618","0.013","90","","4696","3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C44 H60 I4 N2 Ni O2 -","- C44 H60 I4 N2 Ni O2 -","- C176 H240 I16 N8 Ni4 O8 -","4","0.5","","Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.","Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)","ACS Catalysis","2021","11","16","10208","10222","10.1021/acscatal.1c02790","","","0.71073","MoKα","","0.1036","0.065","","","0.1585","0.1943","","","","","","1.075","","","","has coordinates,has disorder","268427","2021-09-03","19:47:44",""
"4518998","12.7775","0.0013","14.7475","0.0015","15.2774","0.0016","73.188","0.004","86.253","0.004","70.648","0.004","2598.6","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C50 H80 I2 N2 Ni2 O6.5 -","- C50 H80 I2 N2 Ni2 O6.5 -","- C100 H160 I4 N4 Ni4 O13 -","2","1","","Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.","Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)","ACS Catalysis","2021","11","16","10208","10222","10.1021/acscatal.1c02790","","","0.71073","MoKα","","0.0524","0.0483","","","0.131","0.1337","","","","","","1.127","","","","has coordinates,has disorder","268427","2021-09-03","19:47:44",""
"4518999","14.7031","0.0009","17.8228","0.0011","23.8035","0.0015","90","","90","","90","","6237.7","0.7","100","2","100","2","","","","","","","","6","P c c n","-P 2ab 2ac","56","","","","- C64 H82 I2 N6 Ni2 O2 -","- C64 H82 I2 N6 Ni2 O2 -","- C256 H328 I8 N24 Ni8 O8 -","4","0.5","","Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.","Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)","ACS Catalysis","2021","11","16","10208","10222","10.1021/acscatal.1c02790","","","0.71073","MoKα","","0.0296","0.0224","","","0.046","0.0487","","","","","","1.08","","","","has coordinates,has disorder","268427","2021-09-03","19:47:45",""
"4519000","11.0239","0.0009","11.4716","0.0009","13.6693","0.0011","81.983","0.003","78.073","0.003","75.856","0.003","1632.8","0.2","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C34 H55 I N Ni O P -","- C34 H55 I N Ni O P -","- C68 H110 I2 N2 Ni2 O2 P2 -","2","1","","Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.","Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)","ACS Catalysis","2021","11","16","10208","10222","10.1021/acscatal.1c02790","","","0.71073","MoKα","","0.0716","0.0425","","","0.0915","0.1027","","","","","","1.028","","","","has coordinates,has disorder","268427","2021-09-03","19:47:45",""
"4519001","29.259","0.003","29.259","0.003","23.165","0.002","90","","90","","120","","17174","3","100","2","100","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","NiI(PCy3)2 diethyl ether solvate","","","- C36 H66 I Ni P2 -","- C36 H66 I Ni P2 -","- C648 H1188 I18 Ni18 P36 -","18","0.5","","Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.","Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)","ACS Catalysis","2021","11","16","10208","10222","10.1021/acscatal.1c02790","","","0.71073","MoKα","","0.0473","0.032","","","0.0784","0.0861","","","","","","1.067","","","","has coordinates","268427","2021-09-03","19:47:45",""
"4519002","7.4617","0.0017","10.686","0.002","10.939","0.003","90","","97.511","0.01","90","","864.7","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","[(COD)NiI]2","","","- C16 H24 I2 Ni2 -","- C16 H24 I2 Ni2 -","- C32 H48 I4 Ni4 -","2","0.5","","Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.","Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)","ACS Catalysis","2021","11","16","10208","10222","10.1021/acscatal.1c02790","","","0.71073","MoKα","","0.0414","0.0278","","","0.0499","0.0546","","","","","","1.052","","","","has coordinates","268427","2021-09-03","19:47:45",""
"4519059","11.7183","0.0004","14.6907","0.0005","21.1331","0.0007","90","","100.812","0.001","90","","3573.5","0.2","193","2","193","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C35 H56 Cl2 P2 Pd -","- C35 H56 Cl2 P2 Pd -","- C140 H224 Cl8 P8 Pd4 -","4","1","","Zhu, Bin-Bin; Ye, Wen-Bo; He, Zhi-Tao; Zhang, Shu-Sheng; Feng, Chen-Guo; Lin, Guo-Qiang","Regioselective Tandem C–H Alkylation/Coupling Reaction of ortho-Iodophenylethylenes via C,C-Pallada(II)cycles","ACS Catalysis","2021","11","19","12123","12132","10.1021/acscatal.1c03386","","","0.71073","MoKα","","0.0458","0.0394","","","0.1045","0.1099","","","","","","1.039","","","","has coordinates","269481","2021-10-03","19:50:20",""
"4519060","8.1288","0.0002","13.7875","0.0004","16.7891","0.0006","90","","90","","90","","1881.65","0.1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H18 Br N O3 -","- C20 H18 Br N O3 -","- C80 H72 Br4 N4 O12 -","4","1","","Xia, Jin-Tao; Li, Ling; Hu, Xiang-Ping","Copper-Catalyzed Decarboxylative Propargylic Alkylation of Enol Carbonates: Stereoselective Synthesis of Quaternary α-Amino Acids","ACS Catalysis","2021","11","19","11843","11848","10.1021/acscatal.1c03421","","","0.71073","MoKα","","0.0498","0.0389","","","0.0948","0.1013","","","","","","1.028","","","","has coordinates","269482","2021-10-03","19:50:53",""
"4519061","7.1752","0.0002","8.6053","0.0002","18.3209","0.0005","83.552","0.002","89.982","0.002","67.377","0.003","1036.44","0.05","123","2","123","","","","","","","","","5","P -1","-P 1","2","","","","- C21 H26 Cl2 N3 Rh -","- C21 H26 Cl2 N3 Rh -","- C42 H52 Cl4 N6 Rh2 -","2","1","","Khake, Shrikant M.; Chatani, Naoto","Rh(III)-Catalyzed [3 + 2] Annulation of Aniline Derivatives with Vinylsilanes via C–H Activation/Alkene Cyclization: Access to Highly Regioselective Indoline Derivatives","ACS Catalysis","2021","11","19","12375","12383","10.1021/acscatal.1c03603","","","0.71073","MoKα","","0.0338","0.0303","","","0.0697","0.0715","","","","","","1.039","","","","has coordinates","269483","2021-10-03","19:51:16",""
"4519062","9.4517","0.0005","10.586","0.0007","13.7057","0.0007","109.919","0.006","90.438","0.004","106.701","0.006","1226.4","0.14","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H27 N3 Si -","- C31 H27 N3 Si -","- C62 H54 N6 Si2 -","2","1","","Khake, Shrikant M.; Chatani, Naoto","Rh(III)-Catalyzed [3 + 2] Annulation of Aniline Derivatives with Vinylsilanes via C–H Activation/Alkene Cyclization: Access to Highly Regioselective Indoline Derivatives","ACS Catalysis","2021","11","19","12375","12383","10.1021/acscatal.1c03603","","","1.54184","CuKα","","0.1242","0.0971","","","0.2811","0.3174","","","","","","1.199","","","","has coordinates","269484","2021-10-03","19:51:48",""
"4519063","8.18927","0.00008","12.80314","0.0001","10.83576","0.00009","90","","97.8768","0.0008","90","","1125.39","0.017","140","0.1","140","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H26 N2 O2 -","- C28 H26 N2 O2 -","- C56 H52 N4 O4 -","2","1","","Herraiz, Ana G.; Cramer, Nicolai","Cobalt(III)-Catalyzed Diastereo- and Enantioselective Three-Component C–H Functionalization","ACS Catalysis","2021","11","19","11938","11944","10.1021/acscatal.1c03153","","x-ray","1.54184","CuKα","","0.0273","0.0268","","","0.0682","0.0687","","","","","","1.057","","","","has coordinates","269485","2021-10-03","19:52:09",""
"4519064","10.41118","0.00008","17.39267","0.00012","36.5868","0.0002","90","","90","","90","","6625.07","0.08","140","0.1","140","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C73 H71 Cl3 Co2 I4 O4 -","- C73 H71 Cl3 Co2 I4 O4 -","- C292 H284 Cl12 Co8 I16 O16 -","4","1","","Herraiz, Ana G.; Cramer, Nicolai","Cobalt(III)-Catalyzed Diastereo- and Enantioselective Three-Component C–H Functionalization","ACS Catalysis","2021","11","19","11938","11944","10.1021/acscatal.1c03153","","x-ray","1.54184","CuKα","","0.0465","0.0457","","","0.1226","0.1232","","","","","","1.087","","","","has coordinates","269486","2021-10-03","19:52:41",""
"4519065","15.6752","0.0009","13.0378","0.0008","17.6651","0.0012","90","","110.456","0.002","90","","3382.6","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C44 H34 N4 O2 -","- C44 H34 N4 O2 -","- C176 H136 N16 O8 -","4","1","","Ankade, Shidheshwar B.; Samal, Pragnya Paramita; Soni, Vineeta; Gonnade, Rajesh G.; Krishnamurty, Sailaja; Punji, Benudhar","Ni(II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones","ACS Catalysis","2021","11","19","12384","12393","10.1021/acscatal.1c03314","","","0.71073","MoKα","","0.0687","0.0458","","","0.1024","0.1179","","","","","","1.018","","","","has coordinates","269487","2021-10-03","19:53:07",""
"4519066","10.5707","0.0012","14.0848","0.0015","22.353","0.002","90","","94.915","0.004","90","","3315.8","0.6","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H20 N2 O -","- C21 H20 N2 O -","- C168 H160 N16 O8 -","8","2","","Ankade, Shidheshwar B.; Samal, Pragnya Paramita; Soni, Vineeta; Gonnade, Rajesh G.; Krishnamurty, Sailaja; Punji, Benudhar","Ni(II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones","ACS Catalysis","2021","11","19","12384","12393","10.1021/acscatal.1c03314","","","0.71073","MoKα","","0.0938","0.0558","","","0.1221","0.1432","","","","","","1.069","","","","has coordinates","269488","2021-10-03","19:53:31",""
"4519067","10.1004","0.0014","10.721","0.0013","13.77","0.002","89.487","0.004","78.138","0.005","80.183","0.004","1437.4","0.3","301","2","301","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H16 N2 O -","- C18 H16 N2 O -","- C72 H64 N8 O4 -","4","2","","Ankade, Shidheshwar B.; Samal, Pragnya Paramita; Soni, Vineeta; Gonnade, Rajesh G.; Krishnamurty, Sailaja; Punji, Benudhar","Ni(II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones","ACS Catalysis","2021","11","19","12384","12393","10.1021/acscatal.1c03314","","","0.71073","MoKα","","0.1164","0.0654","","","0.1461","0.1759","","","","","","1.039","","","","has coordinates","269489","2021-10-03","19:53:54",""
"4519068","15.2287","0.0007","12.7164","0.0005","8.0895","0.0003","90","","92.882","0.001","90","","1564.58","0.11","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C14 H18 N2 Ni O6 -","- C14 H18 N2 Ni O6 -","- C56 H72 N8 Ni4 O24 -","4","0.5","","Ankade, Shidheshwar B.; Samal, Pragnya Paramita; Soni, Vineeta; Gonnade, Rajesh G.; Krishnamurty, Sailaja; Punji, Benudhar","Ni(II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones","ACS Catalysis","2021","11","19","12384","12393","10.1021/acscatal.1c03314","","","1.54178","CuKα","","0.0323","0.0317","","","0.0838","0.0843","","","","","","1.089","","","","has coordinates","269490","2021-10-03","19:54:19",""
"4519069","16.7476","0.0011","9.0897","0.0005","18.6802","0.0012","90","","96.74","0.002","90","","2824","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 N4 O2 -","- C36 H30 N4 O2 -","- C144 H120 N16 O8 -","4","1","","Ankade, Shidheshwar B.; Samal, Pragnya Paramita; Soni, Vineeta; Gonnade, Rajesh G.; Krishnamurty, Sailaja; Punji, Benudhar","Ni(II)-Catalyzed Intramolecular C–H/C–H Oxidative Coupling: An Efficient Route to Functionalized Cycloindolones and Indenoindolones","ACS Catalysis","2021","11","19","12384","12393","10.1021/acscatal.1c03314","","","0.71073","MoKα","","0.0652","0.0452","","","0.1068","0.1212","","","","","","1.031","","","","has coordinates","269491","2021-10-03","19:54:43",""
"4519070","10.5571","0.0002","12.9667","0.0004","21.3679","0.0006","90","","90","","90","","2925.07","0.13","250","2","250","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","VL_909_aftercol_250K","","","- C31 H31 N O6.5 S -","- C31 H31 N O6.5 S -","- C124 H124 N4 O26 S4 -","4","1","","Laina-Martín, Víctor; Humbrías-Martín, Jorge; Mas-Ballesté, Rubén; Fernández-Salas, Jose A.; Alemán, José","Enantioselective Inverse-Electron Demand Aza-Diels–Alder Reaction: ipso,α-Selectivity of Silyl Dienol Ethers","ACS Catalysis","2021","11","19","12133","12145","10.1021/acscatal.1c03390","","","0.71073","MoKα","","0.0567","0.0483","","","0.1353","0.1444","","","","","","0.999","","","","has coordinates,has disorder","269492","2021-10-03","19:55:08",""
"4519098","10.956","0.005","11.975","0.005","22.501","0.009","86.546","0.01","79.404","0.007","67.694","0.01","2684","2","153","","153","","","","","","","","","4","P -1","-P 1","2","","","","- C32 H35 N O4 -","- C32 H35 N O4 -","- C128 H140 N4 O16 -","4","2","","Simlandy, Amit Kumar; Lyu, Mao-Yun; Brown, M. Kevin","Catalytic Arylboration of Spirocyclic Cyclobutenes: Rapid Access to Highly Substituted Spiro[3.n]alkanes","ACS Catalysis","2021","11","20","12815","12820","10.1021/acscatal.1c03491","","","0.71073","MoKα","","0.0672","0.0463","","","0.1089","0.1215","","","","","","1.032","","","","has coordinates","270237","2021-11-03","20:28:32",""
"4519099","9.9066","0.0004","11.0766","0.0004","11.6203","0.0005","112.849","0.001","92.575","0.001","92.484","0.001","1171.31","0.08","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H36 B N O4 -","- C24 H36 B N O4 -","- C48 H72 B2 N2 O8 -","2","1","","Simlandy, Amit Kumar; Lyu, Mao-Yun; Brown, M. Kevin","Catalytic Arylboration of Spirocyclic Cyclobutenes: Rapid Access to Highly Substituted Spiro[3.n]alkanes","ACS Catalysis","2021","11","20","12815","12820","10.1021/acscatal.1c03491","","","0.71073","MoKα","","0.074","0.0458","","","0.1031","0.118","","","","","","1.021","","","","has coordinates","270238","2021-11-03","20:29:05",""
"4519100","23.3649","0.0007","11.1865","0.0003","19.019","0.0005","90","","95.1336","0.0011","90","","4951.1","0.2","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C31 H34 Ge -","- C31 H34 Ge -","- C248 H272 Ge8 -","8","1","","Sahoo, Manoj Kumar; Kim, Dongwook; Chang, Sukbok; Park, Jung-Woo","Regioselective Access to α-Vinylsilanes and α-Vinylgermanes by Cobalt-Catalyzed Migratory Hydrofunctionalization of 2-Alkynes","ACS Catalysis","2021","11","20","12777","12784","10.1021/acscatal.1c03769","","","0.71073","MoKα","","0.0268","0.024","","","0.0621","0.0638","","","","","","1.043","","","","has coordinates","270240","2021-11-03","20:29:32",""
"4519101","9.1738","0.0017","10.045","0.002","17.518","0.003","90.845","0.006","96.983","0.006","114.712","0.006","1451.7","0.5","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H55 Co P2 -","- C30 H55 Co P2 -","- C60 H110 Co2 P4 -","2","1","","Sahoo, Manoj Kumar; Kim, Dongwook; Chang, Sukbok; Park, Jung-Woo","Regioselective Access to α-Vinylsilanes and α-Vinylgermanes by Cobalt-Catalyzed Migratory Hydrofunctionalization of 2-Alkynes","ACS Catalysis","2021","11","20","12777","12784","10.1021/acscatal.1c03769","","","0.71073","MoKα","","0.1602","0.1351","","","0.3143","0.3252","","","","","","1.16","","","","has coordinates","270241","2021-11-03","20:29:53",""
"4519145","9.0642","0.0012","13.1695","0.0018","24.86","0.003","90","","94.902","0.002","90","","2956.7","0.7","296","2","296.15","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C27 H30 B10 N O P Pd -","- C27 H30 B10 N O P Pd -","- C108 H120 B40 N4 O4 P4 Pd4 -","4","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","","0.71073","MoKα","","0.0328","0.0272","","","0.0654","0.0686","","","","","","1.035","","","","has coordinates","271026","2021-12-03","20:44:07",""
"4519146","22.9926","0.0011","6.5798","0.0003","24.1534","0.0012","90","","115.752","0.002","90","","3291.2","0.3","296","2","296.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H18 B10 O3 -","- C11 H18 B10 O3 -","- C88 H144 B80 O24 -","8","2","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","","0.71073","MoKα","","0.0828","0.0528","","","0.1334","0.1492","","","","","","1.035","","","","has coordinates","271026","2021-12-03","20:44:08",""
"4519147","6.8374","0.0006","18.2868","0.0015","18.8324","0.0016","90","","90","","90","","2354.7","0.3","225","2","225.27","","","","","","","","","4","P b c m","-P 2c 2b","57","","","","- C19 H24 B10 O5 -","- C19 H24 B10 O5 -","- C76 H96 B40 O20 -","4","0.5","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","","1.34138","GaKα","","0.1419","0.1123","","","0.2766","0.2961","","","","","","1.202","","","","has coordinates","271026","2021-12-03","20:44:08",""
"4519148","14.2655","0.0018","19.45","0.003","8.314","0.0011","90","","102.863","0.005","90","","2248.9","0.5","296.15","","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H21 B10 F3 O -","- C21 H21 B10 F3 O -","- C84 H84 B40 F12 O4 -","4","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","","0.71073","MoKα","","0.0687","0.0464","","","0.1106","0.1199","","","","","","1.068","","","","has coordinates","271026","2021-12-03","20:44:08",""
"4519149","22.445","0.012","8.524","0.005","20.897","0.011","90","","116.232","0.008","90","","3586","3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C35 H36 B10 O9 -","- C35 H36 B10 O9 -","- C140 H144 B40 O36 -","4","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","","0.71073","MoKα","","0.1724","0.0882","","","0.2678","0.3467","","","","","","1.021","","","","has coordinates","271026","2021-12-03","20:44:08",""
"4519150","12.9702","0.0013","13.498","0.0013","16.6031","0.0016","70.165","0.002","71.761","0.002","64.698","0.002","2423.3","0.4","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C46 H47 B10 Cl2 N O12 -","- C46 H47 B10 Cl2 N O12 -","- C92 H94 B20 Cl4 N2 O24 -","2","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","1.5478","MoKα","","0.1134","0.0834","","","0.2444","0.2836","","","","","","1.069","","","","has coordinates","271026","2021-12-03","20:44:08",""
"4519151","15.475","0.0011","25.5038","0.0019","16.9662","0.0012","90","","102.143","0.002","90","","6546.3","0.8","296","2","296.15","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C43 H42 B10 N O5 P Pd -","- C43 H42 B10 N O5 P Pd -","- C172 H168 B40 N4 O20 P4 Pd4 -","4","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","0.71073","MoKα","","0.1714","0.0747","","","0.1846","0.2321","","","","","","0.979","","","","has coordinates","271026","2021-12-03","20:44:09",""
"4519152","30.248","0.006","12.321","0.002","25.333","0.005","90","","116.221","0.004","90","","8470","3","296","2","296.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C43 H60 B10 O -","- C43 H60 B10 O -","- C344 H480 B80 O8 -","8","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","0.71073","MoKα","","0.1938","0.0888","","","0.1818","0.2224","","","","","","1.023","","","","has coordinates","271026","2021-12-03","20:44:09",""
"4519153","24.4616","0.0012","13.4493","0.0006","18.7508","0.0008","90","","100.232","0.002","90","","6070.7","0.5","296","2","296.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C31 H36 B10 O -","- C31 H36 B10 O -","- C248 H288 B80 O8 -","8","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","0.71073","MoKα","","0.17","0.1041","","","0.2454","0.2852","","","","","","1.055","","","","has coordinates","271026","2021-12-03","20:44:10",""
"4519154","10.804","0.005","11.906","0.005","25.209","0.011","90.09","0.009","87.216","0.01","88.784","0.011","3238","2","296","2","296.15","","","","","","","","","6","P -1","-P 1","2","","","","- C33 H29 B10 F4 N O -","- C33 H29 B10 F4 N O -","- C132 H116 B40 F16 N4 O4 -","4","2","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","0.71073","MoKα","","0.2215","0.1538","","","0.3544","0.3904","","","","","","1.071","","","","has coordinates","301408","2025-07-30","05:56:31",""
"4519155","23.4028","0.0015","10.4909","0.0007","17.9732","0.0013","90","","111.455","0.002","90","","4106.9","0.5","296","2","296.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C37 H39 B10 N O3 S -","- C37 H39 B10 N O3 S -","- C148 H156 B40 N4 O12 S4 -","4","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","0.71073","MoKα","","0.2007","0.1042","","","0.2526","0.2973","","","","","","1.043","","","","has coordinates,has disorder","271026","2021-12-03","20:44:10",""
"4519156","20.541","0.003","21.748","0.003","21.85","0.003","90","","90","","90","","9761","2","296","2","296.15","","","","","","","","","5","P 2 2 2","P 2 2","16","","","","- C45 H55 B10 N O2 -","- C45 H55 B10 N O2 -","- C360 H440 B80 N8 O16 -","8","2","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","0.71073","MoKα","","0.1428","0.0683","","","0.1512","0.1897","","","","","","0.957","","","","has coordinates","301408","2025-07-30","05:56:31",""
"4519157","12.427","0.012","37.88","0.04","13.129","0.013","90","","103.168","0.019","90","","6018","10","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C54 H73 B10 N -","- C54 H73 B10 N -","- C216 H292 B40 N4 -","4","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","","0.71073","MoKα","","0.147","0.094","","","0.261","0.32","","","","","","1.05","","","","has coordinates,has disorder","271026","2021-12-03","20:44:11",""
"4519158","11.646","0.002","11.847","0.002","22.42","0.004","91.159","0.003","103.259","0.003","105.903","0.003","2884.2","0.9","296","2","296.15","","","","","","","","","4","P -1","-P 1","2","","","","- C59 H86 B10 O -","- C59 H86 B10 O -","- C118 H172 B20 O2 -","2","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","0.71073","MoKα","","0.155","0.0775","","","0.179","0.22","","","","","","1.013","","","","has coordinates,has disorder","271026","2021-12-03","20:44:11",""
"4519159","14.9214","0.0009","15.0111","0.001","17.2386","0.0013","108.538","0.002","106.645","0.002","102.932","0.002","3290","0.4","296","2","296.15","","","","","","","","","6","P -1","-P 1","2","","","","- C60 H83 B9 Cl3 N2 O2 -","- C60 H83 B9 Cl3 N2 O2 -","- C120 H166 B18 Cl6 N4 O4 -","2","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","x-ray","0.71073","MoKα","","0.1456","0.0837","","","0.2288","0.2717","","","","","","1.001","","","","has coordinates,has disorder","271026","2021-12-03","20:44:11",""
"4519160","10.816","0.0018","16.257","0.003","21.721","0.004","100.657","0.01","92.975","0.011","92.071","0.011","3744.3","1.2","193","","193","","","","","","","","","5","P -1","-P 1","2","","","","- C93 H67 B10 N5 O6 -","- C93 H67 B10 N5 O6 -","- C186 H134 B20 N10 O12 -","2","1","","Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong","Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes","ACS Catalysis","2021","11","22","14047","14057","10.1021/acscatal.1c04473","","","1.34139","GaKα","","0.2533","0.1008","","","0.2114","0.2683","","","","","","1.074","","","","has coordinates,has disorder","271026","2021-12-03","20:44:11",""
"4519161","10.2419","0.0003","15.1653","0.0005","10.3309","0.0003","90","","103.069","0.003","90","","1563.05","0.08","294.3","0.8","294.3","0.8","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C28 H42 I N2 O3 P -","- C28 H42 I N2 O3 P -","- C56 H84 I2 N4 O6 P2 -","2","1","","Chen, Yuan; Yu, Zhaoyuan; Jiang, Zhiyu; Tan, Jian-Ping; Wu, Jia-Hong; Lan, Yu; Ren, Xiaoyu; Wang, Tianli","Asymmetric Construction of Tertiary/Secondary Carbon–Phosphorus Bonds via Bifunctional Phosphonium Salt Catalyzed 1,6-Addition","ACS Catalysis","2021","11","22","14168","14180","10.1021/acscatal.1c03149","","x-ray","1.54184","CuKα","","0.0664","0.0643","","","0.1636","0.1704","","","","","","1.047","","","","has coordinates","271027","2021-12-03","20:45:53",""
"4519162","10.772","0.0004","13.7803","0.0006","13.8713","0.0006","90","","90","","90","","2059.08","0.15","292.08","0.18","292.08","0.18","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C25 H21 O3 P -","- C25 H21 O3 P -","- C100 H84 O12 P4 -","4","1","","Chen, Yuan; Yu, Zhaoyuan; Jiang, Zhiyu; Tan, Jian-Ping; Wu, Jia-Hong; Lan, Yu; Ren, Xiaoyu; Wang, Tianli","Asymmetric Construction of Tertiary/Secondary Carbon–Phosphorus Bonds via Bifunctional Phosphonium Salt Catalyzed 1,6-Addition","ACS Catalysis","2021","11","22","14168","14180","10.1021/acscatal.1c03149","","x-ray","1.54184","CuKα","","0.063","0.0608","","","0.1528","0.1572","","","","","","1.051","","","","has coordinates","271028","2021-12-03","20:46:15",""
"4519163","11.8935","0.0012","13.9039","0.0016","21.127","0.003","90","","90","","90","","3493.7","0.7","150","2","150","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C33 H37 Cl3 N O4 P S -","- C33 H37 Cl3 N O4 P S -","- C132 H148 Cl12 N4 O16 P4 S4 -","4","1","","Fang, Siqiang; Liu, Zanjiao; Zhang, Hongkui; Pan, Jianke; Chen, Yuan; Ren, Xiaoyu; Wang, Tianli","Access to S-Stereogenic Free Sulfoximines via Bifunctional Phosphonium Salt-Catalyzed Desymmetrization of Bisphenols","ACS Catalysis","2021","11","22","13902","13912","10.1021/acscatal.1c03966","","","0.71073","MoKα","","0.124","0.0739","","","0.1704","0.2019","","","","","","1.048","","","","has coordinates","271029","2021-12-03","20:46:44",""
"4519164","9.0907","0.0003","19.9189","0.0008","10.3884","0.0004","90","","94.407","0.001","90","","1875.54","0.12","304","","304","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H17 N O5 S2 -","- C19 H17 N O5 S2 -","- C76 H68 N4 O20 S8 -","4","2","","Fang, Siqiang; Liu, Zanjiao; Zhang, Hongkui; Pan, Jianke; Chen, Yuan; Ren, Xiaoyu; Wang, Tianli","Access to S-Stereogenic Free Sulfoximines via Bifunctional Phosphonium Salt-Catalyzed Desymmetrization of Bisphenols","ACS Catalysis","2021","11","22","13902","13912","10.1021/acscatal.1c03966","","","0.71073","MoKα","","0.0664","0.044","","","0.1","0.1132","","","","","","1.018","","","","has coordinates","271030","2021-12-03","20:47:06",""
"4519165","5.693","0.002","7.6997","0.0014","17.596","0.004","90","","90.139","0.016","90","","771.3","0.4","297","2","297","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C19 H18 N2 -","- C19 H18 N2 -","- C38 H36 N4 -","2","1","","Long, Jinguo; Xia, Shaomiao; Wang, Ting; Cheng, Gui-Juan; Fang, Xianjie","Nickel-Catalyzed Regiodivergent Cyanation of Allylic Alcohols: Scope, Mechanism, and Application to the Synthesis of 1,n-Dinitriles","ACS Catalysis","2021","11","22","13880","13890","10.1021/acscatal.1c03729","","","1.54178","CuKα","","0.1057","0.0392","","","0.1027","0.1169","","","","","","1.028","","","","has coordinates","271031","2021-12-03","20:47:27",""
"4519166","6.4329","0.0001","12.0639","0.0002","35.625","0.0005","90","","90","","90","","2764.71","0.07","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C31 H50 N2 -","- C31 H50 N2 -","- C124 H200 N8 -","4","1","","Long, Jinguo; Xia, Shaomiao; Wang, Ting; Cheng, Gui-Juan; Fang, Xianjie","Nickel-Catalyzed Regiodivergent Cyanation of Allylic Alcohols: Scope, Mechanism, and Application to the Synthesis of 1,n-Dinitriles","ACS Catalysis","2021","11","22","13880","13890","10.1021/acscatal.1c03729","","","1.54178","CuKα","","0.0344","0.0321","","","0.082","0.0844","","","","","","1.023","","","","has coordinates","271032","2021-12-03","20:47:49",""
"4519167","10.2524","0.0001","10.0212","0.0001","19.2295","0.0002","90","","90.56","0.001","90","","1975.57","0.03","149.99","0.1","149.99","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C48 H57 O P -","- C48 H57 O P -","- C96 H114 O2 P2 -","2","1","","Zhang, Xi; Wang, Juan; Yang, Shang-Dong","Enantioselective Cobalt-Catalyzed Reductive Cross-Coupling for the Synthesis of Axially Chiral Phosphine–Olefin Ligands","ACS Catalysis","2021","11","22","14008","14015","10.1021/acscatal.1c04128","","x-ray","1.54184","CuKα","","0.0473","0.0428","","","0.1019","0.1034","","","","","","1.116","","","","has coordinates","271033","2021-12-03","20:48:12",""
"4519168","10.697","0.004","5.5963","0.0019","12.344","0.004","90","","113.17","0.04","90","","679.4","0.5","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H15 F3 O -","- C15 H15 F3 O -","- C30 H30 F6 O2 -","2","1","","Zhang, Xinyu; Sivaguru, Paramasivam; Zanoni, Giuseppe; Han, Xinyue; Tong, Minghui; Bi, Xihe","Catalytic Asymmetric C(sp3)–H Carbene Insertion Approach to Access Enantioenriched 3-Fluoroalkyl 2,3-Dihydrobenzofurans","ACS Catalysis","2021","11","22","14293","14301","10.1021/acscatal.1c04523","","x-ray","0.71073","MoKα","","0.0754","0.0485","","","0.1042","0.1261","","","","","","1.045","","","","has coordinates","271034","2021-12-03","20:48:34",""
"4519169","10.224","0.0003","15.6567","0.0005","20.8337","0.0007","102.492","0.001","90.645","0.001","99.746","0.001","3205.02","0.18","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","","","- C33 H28 F7 N2 O2 P Pd -","- C33 H28 F7 N2 O2 P Pd -","- C132 H112 F28 N8 O8 P4 Pd4 -","4","2","","Xue, Yuan; Park, Han Seul; Jiang, Chao; Yu, Jin-Quan","Palladium-Catalyzed β-C(sp3)–H Nitrooxylation of Ketones and Amides Using Practical Oxidants","ACS Catalysis","2021","11","22","14188","14193","10.1021/acscatal.1c04188","","","0.71073","MoKα","","0.0496","0.0371","","","0.082","0.0912","","","","","","1.041","","","","has coordinates,has disorder","271035","2021-12-03","20:48:58",""
"4519170","9.0926","0.0002","10.8538","0.0003","11.6733","0.0003","79.296","0.001","87.955","0.001","81.181","0.001","1118.57","0.05","193","2","193","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H18 F7 N3 O5 -","- C21 H18 F7 N3 O5 -","- C42 H36 F14 N6 O10 -","2","1","","Xue, Yuan; Park, Han Seul; Jiang, Chao; Yu, Jin-Quan","Palladium-Catalyzed β-C(sp3)–H Nitrooxylation of Ketones and Amides Using Practical Oxidants","ACS Catalysis","2021","11","22","14188","14193","10.1021/acscatal.1c04188","","","1.34139","GaKα","","0.0584","0.0534","","","0.1558","0.1606","","","","","","1.083","","","","has coordinates","271036","2021-12-03","20:49:19",""
"4519171","11.2474","0.0002","12.9764","0.0003","13.8903","0.0003","112.797","0.0009","92.8492","0.001","93.8959","0.001","1858.24","0.07","296","2","296.15","","","","","","","","","6","P -1","-P 1","2","","","","- C41 H49 Cl2 N3 O Ru -","- C41 H49 Cl2 N3 O Ru -","- C82 H98 Cl4 N6 O2 Ru2 -","2","1","","Park, Seongwook; Byun, Seunghwan; Ryu, Huijeoung; Hahm, Hyungwoo; Lee, Junseong; Hong, Sukwon","Reversibly Photoswitchable Catalysts for Olefin Metathesis Reactions","ACS Catalysis","2021","11","22","13860","13865","10.1021/acscatal.1c04281","","","0.71073","MoKα","","0.0405","0.0309","","","0.0799","0.1054","","","","","","1.295","","","","has coordinates","271037","2021-12-03","20:49:41",""
"4519172","12.4452","0.0014","8.0989","0.0007","17.7051","0.0015","90","","108.065","0.011","90","","1696.6","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H16 N2 O4 -","- C20 H16 N2 O4 -","- C80 H64 N8 O16 -","4","1","","Zhao, Fei; Zhou, Zhi; Lu, Yangbin; Qiao, Jin; Zhang, Xiaoning; Gong, Xin; Liu, Siyu; Lin, Shuang; Wu, Xiaowei; Yi, Wei","Chemo-, Regio-, and Stereoselective Assembly of Polysubstituted Furan-2(5H)-ones Enabled by Rh(III)-Catalyzed Domino C–H Alkenylation/Directing Group Migration/Lactonization: A Combined Experimental and Computational Study","ACS Catalysis","2021","11","22","13921","13934","10.1021/acscatal.1c03846","","x-ray","0.71073","MoKα","","0.0735","0.0502","","","0.1056","0.1185","","","","","","1.065","","","","has coordinates","271038","2021-12-03","20:50:02",""
"4519173","5.2145","0.0004","15.0019","0.0017","21.336","0.0012","92.576","0.008","90.425","0.007","90.701","0.008","1667.2","0.2","179","40","179","40","","","","","","","","4","P -1","-P 1","2","","","","- C21 H21 N O2 -","- C21 H21 N O2 -","- C84 H84 N4 O8 -","4","2","","Zhao, Fei; Zhou, Zhi; Lu, Yangbin; Qiao, Jin; Zhang, Xiaoning; Gong, Xin; Liu, Siyu; Lin, Shuang; Wu, Xiaowei; Yi, Wei","Chemo-, Regio-, and Stereoselective Assembly of Polysubstituted Furan-2(5H)-ones Enabled by Rh(III)-Catalyzed Domino C–H Alkenylation/Directing Group Migration/Lactonization: A Combined Experimental and Computational Study","ACS Catalysis","2021","11","22","13921","13934","10.1021/acscatal.1c03846","","x-ray","1.54184","CuKα","","0.1559","0.1135","","","0.3191","0.3639","","","","","","1.081","","","","has coordinates","271039","2021-12-03","20:50:25",""
"4519174","9.1689","0.0008","9.169","0.0008","11.0996","0.0009","88.373","0.007","77.566","0.007","71.735","0.008","864.57","0.14","100","0.1","100","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C19 H22 N2 O5 -","- C19 H22 N2 O5 -","- C38 H44 N4 O10 -","2","1","","Zhao, Fei; Zhou, Zhi; Lu, Yangbin; Qiao, Jin; Zhang, Xiaoning; Gong, Xin; Liu, Siyu; Lin, Shuang; Wu, Xiaowei; Yi, Wei","Chemo-, Regio-, and Stereoselective Assembly of Polysubstituted Furan-2(5H)-ones Enabled by Rh(III)-Catalyzed Domino C–H Alkenylation/Directing Group Migration/Lactonization: A Combined Experimental and Computational Study","ACS Catalysis","2021","11","22","13921","13934","10.1021/acscatal.1c03846","","x-ray","1.54184","CuKα","","0.0655","0.0557","","","0.1536","0.1662","","","","","","1.047","","","","has coordinates","271040","2021-12-03","20:50:46",""
"4519175","5.474","0.0003","30.8299","0.0018","10.1841","0.0006","90","","103.872","0.007","90","","1668.57","0.17","99.99","0.1","99.99","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H22 N2 O4 -","- C19 H22 N2 O4 -","- C76 H88 N8 O16 -","4","1","","Zhao, Fei; Zhou, Zhi; Lu, Yangbin; Qiao, Jin; Zhang, Xiaoning; Gong, Xin; Liu, Siyu; Lin, Shuang; Wu, Xiaowei; Yi, Wei","Chemo-, Regio-, and Stereoselective Assembly of Polysubstituted Furan-2(5H)-ones Enabled by Rh(III)-Catalyzed Domino C–H Alkenylation/Directing Group Migration/Lactonization: A Combined Experimental and Computational Study","ACS Catalysis","2021","11","22","13921","13934","10.1021/acscatal.1c03846","","x-ray","1.54184","CuKα","","0.088","0.0754","","","0.195","0.2075","","","","","","1.084","","","","has coordinates","271041","2021-12-03","20:51:08",""
"4519176","9.7613","0.0005","8.8089","0.0004","15.2633","0.0008","90","","107.035","0.003","90","","1254.85","0.11","200","1","200","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H16 N2 O -","- C14 H16 N2 O -","- C56 H64 N8 O4 -","4","1","","Bories, Cassandre C.; Barbazanges, Marion; Derat, Etienne; Petit, Marc","Implication of a Silyl Cobalt Dihydride Complex as a Useful Catalyst for the Hydrosilylation of Imines","ACS Catalysis","2021","11","22","14262","14273","10.1021/acscatal.1c03886","","","1.54178","CuKα","","0.043","0.0368","","","0.0938","0.0982","","","","","","1.031","","","","has coordinates","271042","2021-12-03","20:51:29",""
"4519177","9.0544","0.0005","18.8627","0.001","9.465","0.0005","90","","115.243","0.003","90","","1462.16","0.14","150","1","150","1","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C27 H44 Co P3 Si -","- C27 H44 Co P3 Si -","- C54 H88 Co2 P6 Si2 -","2","1","","Bories, Cassandre C.; Barbazanges, Marion; Derat, Etienne; Petit, Marc","Implication of a Silyl Cobalt Dihydride Complex as a Useful Catalyst for the Hydrosilylation of Imines","ACS Catalysis","2021","11","22","14262","14273","10.1021/acscatal.1c03886","","","0.71073","MoKα","","0.0375","0.0301","","","0.0617","0.0639","","","","","","1.015","","","","has coordinates","271043","2021-12-03","20:51:50",""
"4519178","10.6577","0.001","12.06","0.0011","17.0706","0.0015","90","","97.183","0.002","90","","2176.9","0.3","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C20 H21 F6 Ir N2 O4 -","- C20 H21 F6 Ir N2 O4 -","- C80 H84 F24 Ir4 N8 O16 -","4","1","","Zhou, Xiaoguang; Malakar, Santanu; Dugan, Thomas; Wang, Kun; Sattler, Aaron; Marler, David O.; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.","Alkane Dehydrogenation Catalyzed by a Fluorinated Phebox Iridium Complex","ACS Catalysis","2021","11","22","14194","14209","10.1021/acscatal.1c03562","","","0.71073","MoKα","","0.0368","0.0305","","","0.0679","0.0707","","","","","","1.004","","","","has coordinates","271044","2021-12-03","20:52:13",""
"4519179","5.1608","0.0001","12.7726","0.0004","25.3964","0.0007","90","","93.866","0.002","90","","1670.24","0.08","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H23 N O3 -","- C20 H23 N O3 -","- C80 H92 N4 O12 -","4","1","","Kirinde Arachchige, Pandula T.; Handunneththige, Suhashini; Talipov, Marat R.; Kalutharage, Nishantha; Yi, Chae S.","Scope and Mechanism of the Redox-Active 1,2-Benzoquinone Enabled Ruthenium-Catalyzed Deaminative α-Alkylation of Ketones with Amines","ACS Catalysis","2021","11","22","13962","13972","10.1021/acscatal.1c04732","","x-ray","0.71073","MoKα","","0.0746","0.0513","","","0.1156","0.1295","","","","","","1.031","","","","has coordinates,has disorder","271045","2021-12-03","20:52:40",""
"4519180","7.5807","0.00012","11.25264","0.00018","21.8958","0.0005","90","","97.6552","0.0019","90","","1851.13","0.06","100","0.14","100","0.14","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H29 N O -","- C22 H29 N O -","- C88 H116 N4 O4 -","4","2","","Kirinde Arachchige, Pandula T.; Handunneththige, Suhashini; Talipov, Marat R.; Kalutharage, Nishantha; Yi, Chae S.","Scope and Mechanism of the Redox-Active 1,2-Benzoquinone Enabled Ruthenium-Catalyzed Deaminative α-Alkylation of Ketones with Amines","ACS Catalysis","2021","11","22","13962","13972","10.1021/acscatal.1c04732","","x-ray","1.54184","CuKα","","0.0599","0.0527","","","0.142","0.1509","","","","","","1.024","","","","has coordinates,has disorder","271046","2021-12-03","20:53:08",""
"4519181","20.07721","0.00019","13.38539","0.00014","17.77134","0.00018","90","","90.3343","0.0009","90","","4775.81","0.08","100.3","0.9","100.3","0.9","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C51 H86 O3 P2 Ru -","- C51 H86 O3 P2 Ru -","- C204 H344 O12 P8 Ru4 -","4","1","","Kirinde Arachchige, Pandula T.; Handunneththige, Suhashini; Talipov, Marat R.; Kalutharage, Nishantha; Yi, Chae S.","Scope and Mechanism of the Redox-Active 1,2-Benzoquinone Enabled Ruthenium-Catalyzed Deaminative α-Alkylation of Ketones with Amines","ACS Catalysis","2021","11","22","13962","13972","10.1021/acscatal.1c04732","","x-ray","1.54184","CuKα","","0.0358","0.0319","","","0.0821","0.0856","","","","","","1.027","","","","has coordinates","271047","2021-12-03","20:53:46",""
"4519245","9.2834","0.0006","9.3346","0.0006","15.0022","0.001","91.257","0.002","105.396","0.002","99.442","0.002","1233.47","0.14","100","2","100.01","","","","","","","","","6","P -1","-P 1","2","","","","- C25 H18 Cl2 Co N4 O6 -","- C25 H18 Cl2 Co N4 O6 -","- C50 H36 Cl4 Co2 N8 O12 -","2","1","","Liu, Chang; Geer, Ana M.; Webber, Christopher; Musgrave, Charles B.; Gu, Shunyan; Johnson, Grayson; Dickie, Diane A.; Chabbra, Sonia; Schnegg, Alexander; Zhou, Hua; Sun, Cheng-Jun; Hwang, Sooyeon; Goddard, William A.; Zhang, Sen; Gunnoe, T. Brent","Immobilization of “Capping Arene” Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation","ACS Catalysis","2021","11","24","15068","15082","10.1021/acscatal.1c04617","","x-ray","0.71073","MoKα","","0.0408","0.0288","","","0.0639","0.0688","","","","","","1.029","","","","has coordinates,has disorder","271741","2022-01-03","20:59:58",""
"4519246","24.944","0.0008","10.3178","0.0004","33.2933","0.001","90","","93.102","0.002","90","","8556","0.5","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C81 H57 Cl2 Co4 N24 O24 -","- C81 H57 Cl2 Co4 N24 O24 -","- C324 H228 Cl8 Co16 N96 O96 -","4","1","","Liu, Chang; Geer, Ana M.; Webber, Christopher; Musgrave, Charles B.; Gu, Shunyan; Johnson, Grayson; Dickie, Diane A.; Chabbra, Sonia; Schnegg, Alexander; Zhou, Hua; Sun, Cheng-Jun; Hwang, Sooyeon; Goddard, William A.; Zhang, Sen; Gunnoe, T. Brent","Immobilization of “Capping Arene” Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation","ACS Catalysis","2021","11","24","15068","15082","10.1021/acscatal.1c04617","","","1.54178","CuKα","","0.1458","0.0797","","","0.1877","0.231","","","","","","1.021","","","","has coordinates,has disorder","271741","2022-01-03","20:59:58",""
"4519247","6.0388","0.0004","7.0061","0.0004","31.925","0.002","90","","95.408","0.002","90","","1344.68","0.14","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H19 N S -","- C16 H19 N S -","- C64 H76 N4 S4 -","4","1","","Xu, Xian; Zheng, Xizhou; Xu, Xin","Synthesis of Tetrahydroquinolines by Scandium-Catalyzed [3 + 3] Annulation of Anilines with Allenes and Dienes","ACS Catalysis","2021","11","24","14995","15003","10.1021/acscatal.1c04657","","","0.71073","MoKα","","0.058","0.0438","","","0.109","0.1206","","","","","","1.066","","","","has coordinates","271742","2022-01-03","21:00:26",""
"4519248","10.1618","0.0005","13.2018","0.0006","13.798","0.0006","92.736","0.002","93.818","0.002","93.332","0.002","1841.35","0.15","120","","120","","","","","","","","","3","P -1","-P 1","2","","","","- C24 H25 N -","- C24 H25 N -","- C96 H100 N4 -","4","2","","Xu, Xian; Zheng, Xizhou; Xu, Xin","Synthesis of Tetrahydroquinolines by Scandium-Catalyzed [3 + 3] Annulation of Anilines with Allenes and Dienes","ACS Catalysis","2021","11","24","14995","15003","10.1021/acscatal.1c04657","","","1.34138","GaKα","","0.092","0.0555","","","0.1323","0.1518","","","","","","1.046","","","","has coordinates","301408","2025-07-30","05:56:31",""
"4519249","8.1567","0.0014","10.4245","0.0019","35.595","0.006","90","","90","","90","","3026.6","0.9","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C26 H26 F12 Fe N8 P2 -","- C26 H26 F12 Fe N8 P2 -","- C104 H104 F48 Fe4 N32 P8 -","4","1","","Gonell, Sergio; Assaf, Eric A.; Lloret-Fillol, Julio; Miller, Alexander J. M.","An Iron Bis(carbene) Catalyst for Low Overpotential CO2 Electroreduction to CO: Mechanistic Insights from Kinetic Zone Diagrams, Spectroscopy, and Theory","ACS Catalysis","2021","11","24","15212","15222","10.1021/acscatal.1c04414","","","0.71073","MoKα","","0.0828","0.0762","","","0.1746","0.1771","","","","","","1.209","","","","has coordinates,has disorder","271744","2022-01-03","21:01:18",""
"4519250","15.2089","0.0014","6.4415","0.0005","15.8188","0.0013","90","","103.255","0.009","90","","1508.5","0.2","149.99","0.1","149.99","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C13 H18 N2 O5 S -","- C13 H18 N2 O5 S -","- C52 H72 N8 O20 S4 -","4","2","","Li, Shuangqing; Wang, Shuangshuang; Li, Juan; Qi, Yue; Wang, Chao; Zong, Lili; Tan, Choon-Hong","Monocationic Cinchoninium Catalyzed Asymmetric Oxohydroxylation of Enoates","ACS Catalysis","2021","11","24","15141","15148","10.1021/acscatal.1c04849","","x-ray","0.71073","MoKα","","0.0742","0.0572","","","0.108","0.1196","","","","","","1.019","","","","has coordinates","271745","2022-01-03","21:01:54",""
"4519251","11.2477","0.0007","11.2911","0.0007","11.5245","0.0007","85.163","0.004","69.406","0.003","65.577","0.003","1244.26","0.14","233","2","233","2","","","","","","","","5","P 1","P 1","1","","","","- C28 H31 N O4 S -","- C28 H31 N O4 S -","- C56 H62 N2 O8 S2 -","2","2","","Hirose, Jumpei; Wakikawa, Takumi; Satake, Shun; Kojima, Masahiro; Hatano, Manabu; Ishihara, Kazuaki; Yoshino, Tatsuhiko; Matsunaga, Shigeki","Cp*RhIII/Chiral Disulfonate/CuOAc Catalyst System for the Enantioselective Intramolecular Oxyamination of Alkenes","ACS Catalysis","2021","11","24","15187","15193","10.1021/acscatal.1c04699","","","1.5418","CuKα","","0.0396","0.0377","","","0.1048","0.1062","","","","","","1.062","","","","has coordinates","271746","2022-01-03","21:02:16",""