# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-09-28T13:36:16+02:00
# 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 central science') AND volume = 2 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
"4516748","5.9867","0.0007","13.6517","0.0015","8.5379","0.0009","90","","97.16","0.006","90","","692.35","0.13","100","","100","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C14 H22 O5 -","- C14 H22 O5 -","- C28 H44 O10 -","2","1","","Villaume, Matthew T.; Sella, Eran; Saul, Garrett; Borzilleri, Robert M.; Fargnoli, Joseph; Johnston, Kathy A.; Zhang, Haiying; Fereshteh, Mark P.; Dhar, T. G. Murali; Baran, Phil S.","Antroquinonol A: Scalable Synthesis and Preclinical Biology of a Phase 2 Drug Candidate.","ACS central science","2016","2","1","27","31","10.1021/acscentsci.5b00345","","x-ray","1.54178","CuKα","","0.0291","0.0287","","","0.0737","0.0743","","","","","","1.096","","","","has coordinates","239507","2020-10-21","18:00:00",""
"4516749","12.3053","0.0009","12.3053","0.0009","12.3053","0.0009","90","","90","","90","","1863.3","0.2","296","2","296","2","","","","","","","","5","I m -3","-I 2 2 3","204","MAPbI3","","","- C H6 I3 N Pb -","- C I3 N1.00005 Pb -","- C8 I24 N8.0004 Pb8 -","8","0.166667","","Jaffe, Adam; Lin, Yu; Beavers, Christine M.; Voss, Johannes; Mao, Wendy L.; Karunadasa, Hemamala I.","High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.","ACS central science","2016","2","4","201","209","10.1021/acscentsci.6b00055","","","0.35424","synchrotron","","0.1138","0.0949","","","0.2824","0.3255","","","","","","1.145","","","","has coordinates","239508","2020-10-21","18:00:00",""
"4516750","11.5","0.005","11.5","0.005","11.5","0.005","90","","90","","90","","1520.9","1.1","296","2","296","2","","","","","","","","5","I m -3","-I 2 2 3","204","","","","- C H6 Br3 N Pb -","- C0.9999 Br3 N0.9999 Pb -","- C7.9992 Br24 N7.9992 Pb8 -","8","0.166667","","Jaffe, Adam; Lin, Yu; Beavers, Christine M.; Voss, Johannes; Mao, Wendy L.; Karunadasa, Hemamala I.","High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.","ACS central science","2016","2","4","201","209","10.1021/acscentsci.6b00055","","","0.35424","synchrotron","","0.0891","0.0607","","","0.1562","0.1765","","","","","","1.197","","","","has coordinates","239509","2020-10-21","18:00:00",""
"4516751","5.9328","0.0014","5.9328","0.0014","5.9328","0.0014","90","","90","","90","","208.82","0.09","296","2","296","2","","","","","","","","5","P m -3 m","-P 4 2 3","221","","","","- C H6 Br3 N Pb -","- C0.9998 Br3 N0.9998 Pb -","- C0.9998 Br3 N0.9998 Pb -","1","0.0208333","","Jaffe, Adam; Lin, Yu; Beavers, Christine M.; Voss, Johannes; Mao, Wendy L.; Karunadasa, Hemamala I.","High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.","ACS central science","2016","2","4","201","209","10.1021/acscentsci.6b00055","","","0.7293","synchrotron","","0.0153","0.0153","","","0.0408","0.0408","","","","","","1.274","","","","has coordinates,has disorder","239510","2020-10-21","18:00:00",""
"4516752","12.4984","0.0007","12.5181","0.0007","12.6012","0.0008","90","","90","","90","","1971.5","0.2","296","2","296","2","","","","","","","","5","F m m m","-F 2 2","69","","","","- C H6 I3 N Pb -","- C I3 N Pb -","- C8 I24 N8 Pb8 -","8","0.25","","Jaffe, Adam; Lin, Yu; Beavers, Christine M.; Voss, Johannes; Mao, Wendy L.; Karunadasa, Hemamala I.","High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.","ACS central science","2016","2","4","201","209","10.1021/acscentsci.6b00055","","","0.6888","synchrotron","","0.0731","0.0555","","","0.1831","0.1948","","","","","","1.114","","","","has coordinates","239511","2020-10-21","18:00:00",""
"4516753","10.90121","0.00007","15.32686","0.00008","23.05188","0.00014","90","","103.525","0.0006","90","","3744.73","0.04","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H20 N3 O S -","- C22 H20 N3 O S -","- C176 H160 N24 O8 S8 -","8","2","","Williamson, Alice E.; Ylioja, Paul M.; Robertson, Murray N.; Antonova-Koch, Yevgeniya; Avery, Vicky; Baell, Jonathan B.; Batchu, Harikrishna; Batra, Sanjay; Burrows, Jeremy N.; Bhattacharyya, Soumya; Calderon, Felix; Charman, Susan A.; Clark, Julie; Crespo, Benigno; Dean, Matin; Debbert, Stefan L.; Delves, Michael; Dennis, Adelaide S. M.; Deroose, Frederik; Duffy, Sandra; Fletcher, Sabine; Giaever, Guri; Hallyburton, Irene; Gamo, Francisco-Javier; Gebbia, Marinella; Guy, R. Kiplin; Hungerford, Zoe; Kirk, Kiaran; Lafuente-Monasterio, Maria J; Lee, Anna; Meister, Stephan; Nislow, Corey; Overington, John P.; Papadatos, George; Patiny, Luc; Pham, James; Ralph, Stuart A.; Ruecker, Andrea; Ryan, Eileen; Southan, Christopher; Srivastava, Kumkum; Swain, Chris; Tarnowski, Matthew J.; Thomson, Patrick; Turner, Peter; Wallace, Iain M.; Wells, Timothy N. C.; White, Karen; White, Laura; Willis, Paul; Winzeler, Elizabeth A.; Wittlin, Sergio; Todd, Matthew H.","Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles.","ACS central science","2016","2","10","687","701","10.1021/acscentsci.6b00086","","","1.5418","CuKα","","0.0468","0.0434","","","0.1217","0.1249","","","","","","1.48","","","","has coordinates","239512","2020-10-21","18:00:00",""
"4516754","14.8484","0.0007","7.4553","0.0003","19.0765","0.0008","90","","91.789","0.004","90","","2110.73","0.16","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 F N3 O2 S -","- C24 H20 F N3 O2 S -","- C96 H80 F4 N12 O8 S4 -","4","1","","Williamson, Alice E.; Ylioja, Paul M.; Robertson, Murray N.; Antonova-Koch, Yevgeniya; Avery, Vicky; Baell, Jonathan B.; Batchu, Harikrishna; Batra, Sanjay; Burrows, Jeremy N.; Bhattacharyya, Soumya; Calderon, Felix; Charman, Susan A.; Clark, Julie; Crespo, Benigno; Dean, Matin; Debbert, Stefan L.; Delves, Michael; Dennis, Adelaide S. M.; Deroose, Frederik; Duffy, Sandra; Fletcher, Sabine; Giaever, Guri; Hallyburton, Irene; Gamo, Francisco-Javier; Gebbia, Marinella; Guy, R. Kiplin; Hungerford, Zoe; Kirk, Kiaran; Lafuente-Monasterio, Maria J; Lee, Anna; Meister, Stephan; Nislow, Corey; Overington, John P.; Papadatos, George; Patiny, Luc; Pham, James; Ralph, Stuart A.; Ruecker, Andrea; Ryan, Eileen; Southan, Christopher; Srivastava, Kumkum; Swain, Chris; Tarnowski, Matthew J.; Thomson, Patrick; Turner, Peter; Wallace, Iain M.; Wells, Timothy N. C.; White, Karen; White, Laura; Willis, Paul; Winzeler, Elizabeth A.; Wittlin, Sergio; Todd, Matthew H.","Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles.","ACS central science","2016","2","10","687","701","10.1021/acscentsci.6b00086","","","1.5418","CuKα","","0.0538","0.0408","","","0.1008","0.1093","","","","","","1.101","","","","has coordinates","239513","2020-10-21","18:00:00",""
"4516755","10.1845","0.0003","14.5371","0.0003","17.6442","0.0004","85.8106","0.0018","79.751","0.002","75.672","0.002","2489.48","0.11","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C28 H26 F3 N3 O S -","- C28 H26 F3 N3 O S -","- C112 H104 F12 N12 O4 S4 -","4","2","","Williamson, Alice E.; Ylioja, Paul M.; Robertson, Murray N.; Antonova-Koch, Yevgeniya; Avery, Vicky; Baell, Jonathan B.; Batchu, Harikrishna; Batra, Sanjay; Burrows, Jeremy N.; Bhattacharyya, Soumya; Calderon, Felix; Charman, Susan A.; Clark, Julie; Crespo, Benigno; Dean, Matin; Debbert, Stefan L.; Delves, Michael; Dennis, Adelaide S. M.; Deroose, Frederik; Duffy, Sandra; Fletcher, Sabine; Giaever, Guri; Hallyburton, Irene; Gamo, Francisco-Javier; Gebbia, Marinella; Guy, R. Kiplin; Hungerford, Zoe; Kirk, Kiaran; Lafuente-Monasterio, Maria J; Lee, Anna; Meister, Stephan; Nislow, Corey; Overington, John P.; Papadatos, George; Patiny, Luc; Pham, James; Ralph, Stuart A.; Ruecker, Andrea; Ryan, Eileen; Southan, Christopher; Srivastava, Kumkum; Swain, Chris; Tarnowski, Matthew J.; Thomson, Patrick; Turner, Peter; Wallace, Iain M.; Wells, Timothy N. C.; White, Karen; White, Laura; Willis, Paul; Winzeler, Elizabeth A.; Wittlin, Sergio; Todd, Matthew H.","Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles.","ACS central science","2016","2","10","687","701","10.1021/acscentsci.6b00086","","","1.5418","CuKα","","0.0568","0.0497","","","0.1281","0.1336","","","","","","1.362","","","","has coordinates,has disorder","239514","2020-10-21","18:00:00",""
"4516756","8.7272","0.0002","11.5408","0.0002","12.2161","0.0002","85.6","0.002","78.315","0.002","72.701","0.002","1150.21","0.04","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H19 F3 N4 O S -","- C25 H19 F3.00001 N4 O S -","- C50 H38 F6.00001 N8 O2 S2 -","2","1","","Williamson, Alice E.; Ylioja, Paul M.; Robertson, Murray N.; Antonova-Koch, Yevgeniya; Avery, Vicky; Baell, Jonathan B.; Batchu, Harikrishna; Batra, Sanjay; Burrows, Jeremy N.; Bhattacharyya, Soumya; Calderon, Felix; Charman, Susan A.; Clark, Julie; Crespo, Benigno; Dean, Matin; Debbert, Stefan L.; Delves, Michael; Dennis, Adelaide S. M.; Deroose, Frederik; Duffy, Sandra; Fletcher, Sabine; Giaever, Guri; Hallyburton, Irene; Gamo, Francisco-Javier; Gebbia, Marinella; Guy, R. Kiplin; Hungerford, Zoe; Kirk, Kiaran; Lafuente-Monasterio, Maria J; Lee, Anna; Meister, Stephan; Nislow, Corey; Overington, John P.; Papadatos, George; Patiny, Luc; Pham, James; Ralph, Stuart A.; Ruecker, Andrea; Ryan, Eileen; Southan, Christopher; Srivastava, Kumkum; Swain, Chris; Tarnowski, Matthew J.; Thomson, Patrick; Turner, Peter; Wallace, Iain M.; Wells, Timothy N. C.; White, Karen; White, Laura; Willis, Paul; Winzeler, Elizabeth A.; Wittlin, Sergio; Todd, Matthew H.","Open Source Drug Discovery: Highly Potent Antimalarial Compounds Derived from the Tres Cantos Arylpyrroles.","ACS central science","2016","2","10","687","701","10.1021/acscentsci.6b00086","","","1.5418","CuKα","","0.0569","0.0559","","","0.1331","0.1338","","","","","","1.121","","","","has coordinates,has disorder","239515","2020-10-21","18:00:00",""
"4516757","6.4617","0.0002","18.6546","0.0007","9.1924","0.0004","90","","94.833","0.001","90","","1104.12","0.07","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C9 H7 Cl F3 I O2 -","- C9 H7 Cl F3 I O2 -","- C36 H28 Cl4 F12 I4 O8 -","4","1","","Brantley, Johnathan N.; Samant, Andrew V.; Toste, F. Dean","Isolation and Reactivity of Trifluoromethyl Iodonium Salts.","ACS central science","2016","2","5","341","350","10.1021/acscentsci.6b00119","","","0.71073","MoKα","","0.039","0.0376","","","0.0998","0.1013","","","","","","1.059","","","","has coordinates","239516","2020-10-21","18:00:00",""
"4516758","15.989","0.0009","8.7606","0.0005","19.0524","0.0011","90","","93.788","0.003","90","","2662.9","0.3","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C10 H11 B F7 I O S0 -","- C10 H11 B F7 I O -","- C80 H88 B8 F56 I8 O8 -","8","2","","Brantley, Johnathan N.; Samant, Andrew V.; Toste, F. Dean","Isolation and Reactivity of Trifluoromethyl Iodonium Salts.","ACS central science","2016","2","5","341","350","10.1021/acscentsci.6b00119","","","0.71073","MoKα","","0.0565","0.048","","","0.1144","0.12","","","","","","1.092","","","","has coordinates","239517","2020-10-21","18:00:00",""
"4516759","18.8002","0.0013","16.2335","0.0011","15.7805","0.0011","90","","108.884","0.001","90","","4556.9","0.5","100","2","100","2","","","","","","","","7","C 1 c 1","C -2yc","9","","","","- C8.5 H5.75 Cl F3 I N0.25 O2 -","- C8.5 H5.75 Cl F3 I N0.25 O2 -","- C136 H92 Cl16 F48 I16 N4 O32 -","16","4","","Brantley, Johnathan N.; Samant, Andrew V.; Toste, F. Dean","Isolation and Reactivity of Trifluoromethyl Iodonium Salts.","ACS central science","2016","2","5","341","350","10.1021/acscentsci.6b00119","","","0.71073","MoKα","","0.0291","0.028","","","0.0684","0.0692","","","","","","1.126","","","","has coordinates","239518","2020-10-21","18:00:00",""
"4516760","12.0089","0.0004","25.0752","0.0009","12.5156","0.0004","90","","115.465","0.001","90","","3402.6","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H13 Cl F7 I Si -","- C12 H13 Cl F7 I Si -","- C96 H104 Cl8 F56 I8 Si8 -","8","2","","Brantley, Johnathan N.; Samant, Andrew V.; Toste, F. Dean","Isolation and Reactivity of Trifluoromethyl Iodonium Salts.","ACS central science","2016","2","5","341","350","10.1021/acscentsci.6b00119","","","0.71073","MoKα","","0.0263","0.0246","","","0.0561","0.0569","","","","","","1.095","","","","has coordinates","239519","2020-10-21","18:00:00",""
"4516761","8.1777","0.0004","17.9834","0.0008","8.8898","0.0004","90","","115.825","0.001","90","","1176.79","0.09","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H11 Cl F3 I O -","- C10 H11 Cl F3 I O -","- C40 H44 Cl4 F12 I4 O4 -","4","1","","Brantley, Johnathan N.; Samant, Andrew V.; Toste, F. Dean","Isolation and Reactivity of Trifluoromethyl Iodonium Salts.","ACS central science","2016","2","5","341","350","10.1021/acscentsci.6b00119","","","0.71073","MoKα","","0.0401","0.0376","","","0.0784","0.0793","","","","","","1.319","","","","has coordinates","239520","2020-10-21","18:00:00",""
"4516762","11.2059","0.0011","13.8263","0.0013","9.0501","0.0009","90","","94.868","0.002","90","","1397.1","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H13 Cl F3 I O2 -","- C12 H13 Cl F3 I O2 -","- C48 H52 Cl4 F12 I4 O8 -","4","1","","Brantley, Johnathan N.; Samant, Andrew V.; Toste, F. Dean","Isolation and Reactivity of Trifluoromethyl Iodonium Salts.","ACS central science","2016","2","5","341","350","10.1021/acscentsci.6b00119","","","0.71073","MoKα","","0.03","0.0262","","","0.0623","0.0647","","","","","","1.138","","","","has coordinates","239521","2020-10-21","18:00:00",""
"4516763","17.8318","0.0007","17.9175","0.0007","20.2085","0.0008","90","","90","","90","","6456.6","0.4","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C34 H44 N4 O S -","- C34 H44 N4 O S -","- C272 H352 N32 O8 S8 -","8","2","","Kennedy, C. Rose; Guidera, Jennifer A.; Jacobsen, Eric N.","Synergistic Ion-Binding Catalysis Demonstrated via an Enantioselective, Catalytic [2,3]-Wittig Rearrangement.","ACS central science","2016","2","6","416","423","10.1021/acscentsci.6b00125","","","0.71073","MoKα","","0.063","0.0403","","","0.0751","0.0817","","","","","","1.014","","","","has coordinates","239522","2020-10-21","18:00:00",""
"4516764","11.9463","0.0005","14.2569","0.0006","12.379","0.0005","90","","115.498","0.0007","90","","1903","0.14","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C39 H56 N4 O2 S -","- C39 H56 N4 O2 S -","- C78 H112 N8 O4 S2 -","2","1","","Kennedy, C. Rose; Guidera, Jennifer A.; Jacobsen, Eric N.","Synergistic Ion-Binding Catalysis Demonstrated via an Enantioselective, Catalytic [2,3]-Wittig Rearrangement.","ACS central science","2016","2","6","416","423","10.1021/acscentsci.6b00125","","","0.71073","MoKα","","0.0986","0.0898","","","0.1818","0.1864","","","","","","1.07","","","","has coordinates,has disorder","239522","2020-10-21","18:00:00",""
"4516765","5.6658","0.0001","13.9473","0.0003","16.7395","0.0004","90","","90","","90","","1322.8","0.05","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 O5 -","- C14 H16 O5 -","- C56 H64 O20 -","4","1","","Kennedy, C. Rose; Guidera, Jennifer A.; Jacobsen, Eric N.","Synergistic Ion-Binding Catalysis Demonstrated via an Enantioselective, Catalytic [2,3]-Wittig Rearrangement.","ACS central science","2016","2","6","416","423","10.1021/acscentsci.6b00125","","","1.54178","CuKα","","0.0287","0.0279","","","0.0701","0.0707","","","","","","1.04","","","","has coordinates,has disorder","239522","2020-10-21","18:00:00",""
"4516766","5.9577","0.0003","24.1397","0.0013","9.4019","0.0005","90","","90","","90","","1352.15","0.12","100","2","100","2","","","","","","","","4","P b c m","-P 2c 2b","57","","","","- C11 H19 Cs O4 -","- C11 H19 Cs O4 -","- C44 H76 Cs4 O16 -","4","0.5","","Kennedy, C. Rose; Guidera, Jennifer A.; Jacobsen, Eric N.","Synergistic Ion-Binding Catalysis Demonstrated via an Enantioselective, Catalytic [2,3]-Wittig Rearrangement.","ACS central science","2016","2","6","416","423","10.1021/acscentsci.6b00125","","","0.71073","MoKα","","0.0506","0.0291","","","0.0412","0.0453","","","","","","1.07","","","","has coordinates,has disorder","239522","2020-10-21","18:00:00",""
"4516767","17.5978","0.0005","17.5978","0.0005","10.1363","0.0004","90","","90","","120","","2718.48","0.15","100","2","100","2","","","","","","","","5","P 61","P 61","169","azide_6b","azide_6b","","- C16 H16 F3 N3 O6 -","- C16 H16 F3 N3 O6 -","- C96 H96 F18 N18 O36 -","6","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0467","0.0453","","","0.1389","0.1404","","","","","","1.17","","","","has coordinates","239523","2020-10-21","18:00:00",""
"4516768","6.1715","0.0003","10.419","0.0006","22.9681","0.0013","90","","90","","90","","1476.87","0.14","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","azide_3h","azide_3h","","- C15 H23 N3 O3 -","- C15 H23 N3 O3 -","- C60 H92 N12 O12 -","4","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0301","0.0299","","","0.0825","0.0826","","","","","","1.104","","","","has coordinates","239524","2020-10-21","18:00:00",""
"4516769","12.8744","0.0007","11.4434","0.0007","13.9437","0.0008","90","","107.307","0.002","90","","1961.3","0.2","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","azide_6c","azide_6c","","- C45 H58 F3 N3 O4 -","- C45 H58 F3 N3 O4 -","- C90 H116 F6 N6 O8 -","2","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0395","0.0382","","","0.103","0.1041","","","","","","1.039","","","","has coordinates","239525","2020-10-21","18:00:00",""
"4516770","10.1594","0.0005","6.5226","0.0003","11.7589","0.0005","90","","100.773","0.003","90","","765.48","0.06","200","2","200","2","","","","","","","","4","P 1 21 1","P 2yb","4","azide_3f","azide_3f","","- C15 H23 N3 O3 -","- C15 H23 N3 O3 -","- C30 H46 N6 O6 -","2","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0559","0.048","","","0.1239","0.131","","","","","","1.071","","","","has coordinates","239526","2020-10-21","18:00:00",""
"4516771","9.591","0.0006","10.1778","0.0006","11.4314","0.0007","90","","102.57","0.002","90","","1089.13","0.12","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","azide_6f","azide_6f","","- C24 H26 F3 N5 O4 -","- C24 H26 F3 N5 O4 -","- C48 H52 F6 N10 O8 -","2","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0291","0.0291","","","0.0766","0.0767","","","","","","1.034","","","","has coordinates","239527","2020-10-21","18:00:00",""
"4516772","17.681","0.002","5.8685","0.0007","14.2464","0.0019","90","","98.134","0.008","90","","1463.3","0.3","100","2","100","2","","","","","","","","4","C 1 2 1","C 2y","5","azide_3g","azide_3g","","- C15 H23 N3 O3 -","- C15 H23 N3 O3 -","- C60 H92 N12 O12 -","4","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0456","0.0433","","","0.1121","0.1151","","","","","","1.063","","","","has coordinates","239528","2020-10-21","18:00:00",""
"4516773","7.9614","0.0005","10.5937","0.0007","17.3592","0.0011","90","","93.179","0.003","90","","1461.83","0.16","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","azide_6e","azide_6e","","- C27 H38 F3 N3 O9 -","- C27 H38 F3 N3 O9 -","- C54 H76 F6 N6 O18 -","2","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0394","0.0386","","","0.105","0.1056","","","","","","1.057","","","","has coordinates","239529","2020-10-21","18:00:00",""
"4516774","5.8607","0.0003","13.4039","0.0007","18.8487","0.001","90","","90","","90","","1480.68","0.13","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","azide_3i","azide_3i","","- C15 H25 N3 O -","- C15 H25 N3 O -","- C60 H100 N12 O4 -","4","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0309","0.03","","","0.0779","0.0785","","","","","","1.06","","","","has coordinates","239530","2020-10-21","18:00:00",""
"4516775","8.1836","0.0002","10.5248","0.0002","13.9957","0.0003","90","","103.058","0.001","90","","1174.29","0.04","200","2","200","2","","","","","","","","4","P 1 21 1","P 2yb","4","azide_4c","azide_4c","","- C22 H26 N6 O7 -","- C22 H26 N6 O7 -","- C44 H52 N12 O14 -","2","1","","Karimov, Rashad R.; Sharma, Ankit; Hartwig, John F.","Late Stage Azidation of Complex Molecules.","ACS central science","2016","2","10","715","724","10.1021/acscentsci.6b00214","","","1.54178","CuKα","","0.0439","0.0387","","","0.0963","0.1005","","","","","","1.043","","","","has coordinates,has disorder","239531","2020-10-21","18:00:00",""
"4516776","9.7605","0.0008","11.09","0.0009","13.2025","0.0011","109.848","0.004","103.373","0.004","96.594","0.004","1278.22","0.19","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C25 H40 Co N O P2 -","- C25 H40 Co N O P2 -","- C50 H80 Co2 N2 O2 P4 -","2","1","","Neely, Jamie M.; Bezdek, Máté J; Chirik, Paul J.","Insight into Transmetalation Enables Cobalt-Catalyzed Suzuki-Miyaura Cross Coupling.","ACS central science","2016","2","12","935","942","10.1021/acscentsci.6b00283","","","0.71073","MoKα","","0.0311","0.0262","","","0.0663","0.0691","","","","","","1.057","","","","has coordinates","239532","2020-10-21","18:00:00",""
"4516777","10.439","0.0004","10.563","0.0003","13.6925","0.0005","67.685","0.001","73.201","0.001","74.555","0.001","1316.09","0.08","106","2","106","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H40 Co N O2 P2 -","- C26 H40 Co N O2 P2 -","- C52 H80 Co2 N2 O4 P4 -","2","1","","Neely, Jamie M.; Bezdek, Máté J; Chirik, Paul J.","Insight into Transmetalation Enables Cobalt-Catalyzed Suzuki-Miyaura Cross Coupling.","ACS central science","2016","2","12","935","942","10.1021/acscentsci.6b00283","","","0.71073","MoKα","","0.0272","0.0251","","","0.0661","0.0677","","","","","","1.058","","","","has coordinates","239532","2020-10-21","18:00:00",""
"4516778","12.171","0.002","12.756","0.002","17.977","0.003","90","","102.445","0.007","90","","2725.4","0.8","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H40 Co N O P2 -","- C27 H40 Co N O P2 -","- C108 H160 Co4 N4 O4 P8 -","4","1","","Neely, Jamie M.; Bezdek, Máté J; Chirik, Paul J.","Insight into Transmetalation Enables Cobalt-Catalyzed Suzuki-Miyaura Cross Coupling.","ACS central science","2016","2","12","935","942","10.1021/acscentsci.6b00283","","","0.71073","MoKα","","0.0542","0.0366","","","0.0824","0.0906","","","","","","1.046","","","","has coordinates","239532","2020-10-21","18:00:00",""
"4516779","21.8371","0.0005","9.5233","0.0002","15.8508","0.0003","90","","98.396","0.001","90","","3261.02","0.12","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C33 H45 Co N O4 P2 -","- C33 H45 Co N O4 P2 -","- C132 H180 Co4 N4 O16 P8 -","4","0.5","","Neely, Jamie M.; Bezdek, Máté J; Chirik, Paul J.","Insight into Transmetalation Enables Cobalt-Catalyzed Suzuki-Miyaura Cross Coupling.","ACS central science","2016","2","12","935","942","10.1021/acscentsci.6b00283","","","1.54178","CuKα","","0.0309","0.0276","","","0.0787","0.0974","","","","","","1.254","","","","has coordinates,has disorder","239532","2020-10-21","18:00:00",""
"4516780","10.1526","0.0004","11.188","0.0004","11.4068","0.0004","90","","94.395","0.001","90","","1291.86","0.08","100","2","100","2","","","","","","","","9","P 1 21 1","P 2yb","4","","","","- C40 H70 Cl2 Co2 F6 N2 O6 P4 S2 -","- C40 H70 Cl2 Co2 F6 N2 O6 P4 S2 -","- C40 H70 Cl2 Co2 F6 N2 O6 P4 S2 -","1","0.5","","Neely, Jamie M.; Bezdek, Máté J; Chirik, Paul J.","Insight into Transmetalation Enables Cobalt-Catalyzed Suzuki-Miyaura Cross Coupling.","ACS central science","2016","2","12","935","942","10.1021/acscentsci.6b00283","","","1.54178","CuKα","","0.0633","0.0628","","","0.1785","0.1793","","","","","","1.117","","","","has coordinates","239532","2020-10-21","18:00:00",""