# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-08T10:02:47+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 'Molecular pharmaceutics') 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
"1501794","10.3089","0.0003","14.8531","0.0004","15.1994","0.0005","90","","100.612","0.002","90","","2287.51","0.12","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H24 N4 O10 -","- C24 H24 N4 O10 -","- C96 H96 N16 O40 -","4","1","","Smith, Adam J.; Kavuru, Padmini; Wojtas, Lukasz; Zaworotko, Michael J.; Shytle, R. Douglas","Cocrystals of quercetin with improved solubility and oral bioavailability.","Molecular pharmaceutics","2011","8","5","1867","1876","10.1021/mp200209j","","","1.54178","CuKα","","0.062","0.0434","","","0.109","0.1225","","","","","","1.035","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501795","4.978","0.001","12.636","0.003","15.571","0.003","110.53","0.03","97.63","0.03","99.39","0.03","885.6","0.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H16 N2 O8 -","- C21 H16 N2 O8 -","- C42 H32 N4 O16 -","2","1","","Smith, Adam J.; Kavuru, Padmini; Wojtas, Lukasz; Zaworotko, Michael J.; Shytle, R. Douglas","Cocrystals of quercetin with improved solubility and oral bioavailability.","Molecular pharmaceutics","2011","8","5","1867","1876","10.1021/mp200209j","","","0.71073","MoKα","","0.089","0.0592","","","0.1267","0.1418","","","","","","1.091","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1505170","5.6367","0.0004","32.91","0.003","9.4476","0.0007","90","","102.342","0.006","90","","1712.1","0.2","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","{1[(1-benzimidazolyl)methyl]-4[(1-pyrazolyl)methyl]benzene}2, succinic acid","","- C40 H38 N8 O4 -","- C40 H38 N8 O4 -","- C80 H76 N16 O8 -","2","0.5","","Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John","Cocrystal or Salt: Does It Really Matter?","Molecular Pharmaceutics","2007","4","3","317","","10.1021/mp060126o","","","0.71073","MoKα","","0.0918","0.0545","","","0.1276","0.1448","","","","","","0.92","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505171","7.1555","0.0008","17.958","0.002","10.9686","0.0012","90","","101.301","0.002","90","","1382.1","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3-(4-pyridyl)-pyrazole, 2,6-difluorobenzoic acid","","- C15 H11 F2 N3 O2 -","- C15 H11 F2 N3 O2 -","- C60 H44 F8 N12 O8 -","4","1","","Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John","Cocrystal or Salt: Does It Really Matter?","Molecular Pharmaceutics","2007","4","3","317","","10.1021/mp060126o","","","0.71073","MoKα","","0.0607","0.0453","","","0.1056","0.1137","","","","","","1.05","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505172","8.8864","0.0005","11.9875","0.0007","13.7015","0.0008","99.38","0.001","93.191","0.001","107.556","0.001","1364.42","0.14","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","MF-34-33 3-(4-pyridyl)pyrazole, (Me5-PhCOOH)2","","- C32 H39 N3 O4 -","- C32 H39 N3 O4 -","- C64 H78 N6 O8 -","2","1","","Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John","Cocrystal or Salt: Does It Really Matter?","Molecular Pharmaceutics","2007","4","3","317","","10.1021/mp060126o","","","0.71073","MoKα","","0.0788","0.0529","","","0.124","0.1331","","","","","","0.947","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505173","9.7657","0.0006","11.7691","0.0007","14.0803","0.0009","86.227","0.001","74.163","0.001","86.202","0.001","1551.53","0.17","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","1-[(1-benzimidazolyl)methyl]-3-[(1-pyrazolyl)methyl]benzene (3,5-diNO2PhCOOH)2","","- C32 H24 N8 O12 -","- C32 H24 N8 O12 -","- C64 H48 N16 O24 -","2","1","","Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John","Cocrystal or Salt: Does It Really Matter?","Molecular Pharmaceutics","2007","4","3","317","","10.1021/mp060126o","","","0.71073","MoKα","","0.0513","0.0456","","","0.124","0.1294","","","","","","1.024","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505174","8.7478","0.0002","6.5361","0.0001","12.5842","0.0002","90","","107.296","0.001","90","","686.98","0.02","100","2","100","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","theophylline:sorbic acid cocrystal (1:1)","theophylline sorbic acid","","- C13 H16 N4 O4 -","- C13 H16 N4 O4 -","- C26 H32 N8 O8 -","2","0.5","","Childs, Scott L.; Stahly, G. Patrick; Park, Aeri","The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State","Molecular Pharmaceutics","2007","4","3","323","","10.1021/mp0601345","","","1.54178","CuKα","","0.0454","0.0381","","","0.1005","0.1221","","","","","","1.192","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505175","6.9183","0.0003","25.9086","0.001","7.9749","0.0004","90","","104.754","0.003","90","","1382.32","0.11","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","theophylline:salicylic acid cocrystal (1:1)","theophylline salicylic acid","","- C14 H15 N4 O5 -","- C14 H14 N4 O5 -","- C56 H56 N16 O20 -","4","1","","Childs, Scott L.; Stahly, G. Patrick; Park, Aeri","The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State","Molecular Pharmaceutics","2007","4","3","323","","10.1021/mp0601345","","","1.54178","CuKα","","0.0777","0.0508","","","0.1045","0.1119","","","","","","1.014","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505176","11.814","0.003","31.707","0.008","8.92","0.002","90","","98.072","0.007","90","","3308.2","1.4","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","theophylline:1-hydroxy-2-naphthoic acid cocrystal (1:1)","theophylline 1-hydroxy-2-naphthoic acid","","- C18 H16 N4 O5 -","- C18 H16 N4 O5 -","- C144 H128 N32 O40 -","8","2","","Childs, Scott L.; Stahly, G. Patrick; Park, Aeri","The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State","Molecular Pharmaceutics","2007","4","3","323","","10.1021/mp0601345","","","1.54178","CuKα","","0.1865","0.0689","","","0.1536","0.2098","","","","","","0.909","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505177","7.1201","0.0018","7.928","0.002","24.763","0.006","90","","91.66","0.007","90","","1397.2","0.6","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","theophylline:4-hydroxybenzoic acid cocrystal (1:1)","theophylline 4-hydroxybenzoic acid","","- C14 H14 N4 O5 -","- C14 H14 N4 O5 -","- C56 H56 N16 O20 -","4","1","","Childs, Scott L.; Stahly, G. Patrick; Park, Aeri","The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State","Molecular Pharmaceutics","2007","4","3","323","","10.1021/mp0601345","","","1.54178","CuKα","","0.0637","0.0361","","","0.0792","0.0863","","","","","","1.011","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505178","8.7337","0.0002","15.3838","0.0003","11.5271","0.0003","90","","99.256","0.002","90","","1528.59","0.06","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","theophylline:acetaminophen cocrystal (1:1)","theophylline:acetaminophen cocrystal (1:1)","","- C15 H17 N5 O4 -","- C15 H17 N5 O4 -","- C60 H68 N20 O16 -","4","1","","Childs, Scott L.; Stahly, G. Patrick; Park, Aeri","The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State","Molecular Pharmaceutics","2007","4","3","323","","10.1021/mp0601345","","","1.54178","CuKα","","0.0607","0.0441","","","0.1221","0.1505","","","","","","1.168","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505179","8.7804","0.0005","6.5989","0.0004","16.0041","0.001","90","","102.292","0.004","90","","906.04","0.1","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","anhydrous aminophylline","theophylline ethylenediamine","","- C8 H12 N5 O2 -","- C8 H12 N5 O2 -","- C32 H48 N20 O8 -","4","1","","Childs, Scott L.; Stahly, G. Patrick; Park, Aeri","The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State","Molecular Pharmaceutics","2007","4","3","323","","10.1021/mp0601345","","","1.54178","CuKα","","0.0941","0.0794","","","0.2394","0.2473","","","","","","1.217","","","","has coordinates,has disorder","301775","2025-08-18","14:03:02",""
"1505180","8.3936","0.0007","10.2277","0.0006","11.8295","0.0006","78.839","0.003","77.795","0.004","81.075","0.004","966.87","0.11","173","2","173","2","","","","","","","","4","P -1","-P 1","2","aminophylline hydrate","theophylline ethylenediamine hydrate","","- C16 H26 N10 O5 -","- C16 H26 N10 O5 -","- C32 H52 N20 O10 -","2","1","","Childs, Scott L.; Stahly, G. Patrick; Park, Aeri","The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State","Molecular Pharmaceutics","2007","4","3","323","","10.1021/mp0601345","","","1.54178","CuKα","","0.039","0.036","","","0.0915","0.0945","","","","","","0.849","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505181","8.1434","0.0005","20.7559","0.0011","10.6511","0.0007","90","","110.276","0.003","90","","1688.73","0.18","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","niflumic acid:maleic acid salt (1:1)","2-(3-(trifluoromethyl)anilino)-nicotinic acid maleic acid","","- C17 H13 F3 N2 O6 -","- C17 H13 F3 N2 O6 -","- C68 H52 F12 N8 O24 -","4","1","","Childs, Scott L.; Stahly, G. Patrick; Park, Aeri","The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State","Molecular Pharmaceutics","2007","4","3","323","","10.1021/mp0601345","","","1.54178","CuKα","","0.0778","0.0531","","","0.1058","0.1118","","","","","","1.06","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505182","7.6063","0.0017","14.042","0.003","16.327","0.004","90","","94.03","0.004","90","","1739.5","0.7","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","caffeine 1-hydroxy-2-naphthoic acid","","","- C19 H18 N4 O5 -","- C19 H18 N4 O5 -","- C76 H72 N16 O20 -","4","1","","Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z.","Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon","Molecular Pharmaceutics","2007","4","3","339","","10.1021/mp070004b","","","0.71073","MoKα","","0.1198","0.0926","","","0.204","0.2166","","","","","","1.258","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505183","9.04","0.009","24.42","0.02","8.654","0.008","90","","117.015","0.014","90","","1702","3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","caffeine 3-hydroxy-2-naphthoic acid","","","- C19 H18 N4 O5 -","- C19 H18 N4 O5 -","- C76 H72 N16 O20 -","4","1","","Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z.","Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon","Molecular Pharmaceutics","2007","4","3","339","","10.1021/mp070004b","","","0.71073","MoKα","","0.1038","0.0631","","","0.0972","0.1011","","","","","","1.559","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505184","8.029","0.003","8.592","0.003","13.996","0.005","106.475","0.005","98.162","0.005","104.904","0.006","870.3","0.5","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H18 N4 O5 -","- C19 H18 N4 O5 -","- C38 H36 N8 O10 -","2","1","","Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z.","Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon","Molecular Pharmaceutics","2007","4","3","339","","10.1021/mp070004b","","","0.71073","MoKα","","0.0757","0.0605","","","0.1149","0.1187","","","","","","1.53","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505185","17.9217","0.0002","6.1766","0.0001","15.3751","0.0003","90","","105.212","0.001","90","","1642.32","0.05","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2","theophylline-citric acid-water 1/1/1","","- C13 H18 N4 O10 -","- C13 H18 N4 O10 -","- C52 H72 N16 O40 -","4","1","","Karki, Shyam; Friščić, Tomislav; Jones, William; Motherwell, W. D. Samuel","Screening for Pharmaceutical Cocrystal Hydrates via Neat and Liquid-Assisted Grinding","Molecular Pharmaceutics","2007","4","3","347","","10.1021/mp0700054","","","0.71073","MoKα","","0.0431","0.0393","","","0.1155","0.1189","","","","","","1.086","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505186","7.3874","0.0001","8.3967","0.0002","13.5053","0.0003","91.333","0.001","99.04","0.001","99.588","0.001","814.72","0.03","120","2","120","2","","","","","","","","4","P -1","-P 1","2","3","caffeine-citric acid 1/1","","- C14 H18 N4 O9 -","- C14 H18 N4 O9 -","- C28 H36 N8 O18 -","2","1","","Karki, Shyam; Friščić, Tomislav; Jones, William; Motherwell, W. D. Samuel","Screening for Pharmaceutical Cocrystal Hydrates via Neat and Liquid-Assisted Grinding","Molecular Pharmaceutics","2007","4","3","347","","10.1021/mp0700054","","","0.71073","MoKα","","0.044","0.0382","","","0.1055","0.1102","","","","","","1.085","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505187","11.231","0.002","12.33","0.002","6.9082","0.0012","90","","90","","90","","956.6","0.3","297","2","297","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C2 H5 O5.5 -","- C2 H5 O5.5 -","- C16 H40 O44 -","8","1","","Wenger, Mazal; Bernstein, Joel","Cocrystal Design Gone Awry? A New Dimorphic Hydrate of Oxalic Acid","Molecular Pharmaceutics","2007","4","3","355","","10.1021/mp070006w","","","0.71073","MoKα","","0.0605","0.0571","","","0.1745","0.1795","","","","","","1.073","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505188","6.337","0.002","7.247","0.003","10.571","0.004","94.345","0.01","100.244","0.009","97.674","0.011","471","0.3","273","2","273","2","","","","","","","","3","P -1","-P 1","2","","","","- C4 H9 O11 -","- C4 H10 O11 -","- C8 H20 O22 -","2","1","","Wenger, Mazal; Bernstein, Joel","Cocrystal Design Gone Awry? A New Dimorphic Hydrate of Oxalic Acid","Molecular Pharmaceutics","2007","4","3","355","","10.1021/mp070006w","","","0.71073","MoKα","","0.0618","0.0518","","","0.1416","0.1514","","","","","","1.075","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505189","13.223","0.003","6.1971","0.0012","14.63","0.003","90","","113.661","0.003","90","","1098.1","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","- C52 H44 N8 O4 -","2","0.5","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.0803","0.0597","","","0.1463","0.155","","","","","","1.103","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505190","18.715","0.008","7.228","0.003","23.208","0.009","90","","90.478","0.012","90","","3139","2","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C19 H15 N3 O -","- C19 H15 N3 O -","- C152 H120 N24 O8 -","8","1","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1331","0.0688","","","0.1307","0.149","","","","","","1.002","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505191","16.5421","0.0017","7.5056","0.0008","18.709","0.002","90","","106.763","0.002","90","","2224.2","0.4","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C26 H20 N4 O2 -","- C26 H20 N4 O2 -","- C104 H80 N16 O8 -","4","1","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.0593","0.0504","","","0.1434","0.1501","","","","","","1.069","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505192","20.866","0.006","7.437","0.002","6.7662","0.0018","90","","98.142","0.005","90","","1039.4","0.5","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H18 N4 O2 -","- C24 H18 N4 O2 -","- C48 H36 N8 O4 -","2","0.5","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1006","0.0685","","","0.1467","0.1747","","","","","","1.082","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505193","9.906","0.012","21.65","0.03","7.59","0.009","90","","112.14","0.02","90","","1508","3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 N2 O -","- C18 H14 N2 O -","- C72 H56 N8 O4 -","4","1","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.0992","0.0558","","","0.125","0.1461","","","","","","0.924","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505194","12.7871","0.0017","7.2838","0.0009","44.445","0.006","90","","90.895","0.003","90","","4139","0.9","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H18 N4 O2 -","- C24 H18 N4 O2 -","- C192 H144 N32 O16 -","8","2","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1655","0.051","","","0.1177","0.1654","","","","","","0.812","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505195","26.217","0.013","7.481","0.005","19.41","0.01","90","","128.31","0.014","90","","2987","3","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H14 N2 O -","- C18 H14 N2 O -","- C144 H112 N16 O8 -","8","1","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1238","0.063","","","0.1577","0.1753","","","","","","0.809","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505196","3.8483","0.0017","8.755","0.004","14.364","0.006","96.647","0.007","94.498","0.008","95.474","0.007","476.5","0.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H18 N4 O2 -","- C24 H18 N4 O2 -","- C24 H18 N4 O2 -","1","0.5","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.0906","0.0659","","","0.1676","0.1926","","","","","","1.042","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505197","11.195","0.003","7.335","0.002","13.53","0.004","90","","99.465","0.007","90","","1095.9","0.5","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","- C52 H44 N8 O4 -","2","0.5","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1144","0.0672","","","0.1377","0.1752","","","","","","1.044","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505198","18.503","0.003","7.5019","0.001","21.971","0.003","90","","92.181","0.004","90","","3047.5","0.8","100","2","100","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C19 H15 N3 O -","- C19 H15 N3 O -","- C152 H120 N24 O8 -","8","2","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.0635","0.0528","","","0.1179","0.1281","","","","","","1.038","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505199","7.616","0.002","10.003","0.003","22.497","0.006","87.342","0.005","81.024","0.006","69.737","0.006","1588.1","0.8","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H15 N3 O -","- C19 H15 N3 O -","- C76 H60 N12 O4 -","4","2","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1392","0.0502","","","0.0962","0.1291","","","","","","0.791","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505200","14.66","0.003","4.11","0.0008","18.29","0.004","90","","90.74","0.03","90","","1101.9","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H20 N4 O2 -","- C26 H20 N4 O2 -","- C52 H40 N8 O4 -","2","0.5","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1319","0.0502","","","0.107","0.1307","","","","","","0.814","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505201","39.87","0.02","7.586","0.005","6.915","0.004","90","","91.972","0.019","90","","2090","2","273","2","273","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H18 N4 O2 -","- C24 H18 N4 O2 -","- C96 H72 N16 O8 -","4","0.5","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1894","0.0724","","","0.1568","0.197","","","","","","0.717","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505202","7.889","0.003","8.156","0.003","19.673","0.007","83.866","0.007","85.627","0.006","63.512","0.005","1125.9","0.7","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H18 N6 O3 -","- C24 H18 N6 O3 -","- C48 H36 N12 O6 -","2","1","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.1106","0.0586","","","0.1357","0.1676","","","","","","0.938","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505203","9.171","0.004","9.941","0.005","10.265","0.005","95.674","0.008","94.987","0.008","114.784","0.008","836.9","0.7","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H14 N4 O2 -","- C18 H14 N4 O2 -","- C36 H28 N8 O4 -","2","1","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.0593","0.0506","","","0.1329","0.1397","","","","","","1.058","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505204","8.274","0.003","10.172","0.003","18.601","0.007","87.521","0.007","78.256","0.006","71.067","0.007","1449.4","0.9","273","2","273","2","","","","","","","","6","P -1","-P 1","2","","","","- C30 H24 F4 N4 O4 S -","- C30 H24 F4 N4 O4 S -","- C60 H48 F8 N8 O8 S2 -","2","1","","Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.","Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor","Molecular Pharmaceutics","2007","4","3","401","","10.1021/mp070012s","","","0.71073","MoKα","","0.094","0.0554","","","0.129","0.1498","","","","","","1.028","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505205","10.385","0.0009","7.2222","0.0006","16.3763","0.0014","90","","93.686","0.001","90","","1225.72","0.18","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1:1 complex of barbituric acid and quinoxaline-N,N'-oxide","","- C12 H10 N4 O5 -","- C12 H10 N4 O5 -","- C48 H40 N16 O20 -","4","1","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0503","0.0381","","","0.0949","0.1018","","","","","","1.029","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505206","8.4083","0.0007","9.8893","0.0009","10.6761","0.0009","73.201","0.001","79.022","0.002","74.182","0.002","811.64","0.12","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1:2 Cocrystal of Barbituric acid and 4-methylpyridine N-oxide","","- C16 H18 N4 O5 -","- C16 H18 N4 O5 -","- C32 H36 N8 O10 -","2","1","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0726","0.0516","","","0.1197","0.1316","","","","","","1.042","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505207","5.258","0.003","6.478","0.003","22.118","0.011","90","","95.795","0.008","90","","749.5","0.7","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2:1 Cocrystal of Barbituric acid and 4,4'pyrazine-N,N'-dioxide","","- C6 H6 N3 O4 -","- C6 H6 N3 O4 -","- C24 H24 N12 O16 -","4","1","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0464","0.0434","","","0.1053","0.1079","","","","","","1.064","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505208","6.5207","0.0004","14.0377","0.0009","13.1232","0.0009","90","","104.28","0.001","90","","1164.12","0.13","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1:1 complex of saccharin and bipyridine-N,N'-oxide","","- C24 H18 N4 O8 S2 -","- C24 H18 N4 O8 S2 -","- C48 H36 N8 O16 S4 -","2","0.5","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0411","0.0362","","","0.0921","0.0954","","","","","","1.076","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505209","7.2276","0.0005","19.5811","0.0012","9.9928","0.0006","90","","98.136","0.001","90","","1399.99","0.15","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2:1 cocrystal of 4-methylpyridine-N-oxide and barbital","","- C13 H17 N3 O4 -","- C13 H17 N3 O4 -","- C52 H68 N12 O16 -","4","1","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0446","0.0398","","","0.1073","0.1116","","","","","","1.045","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505210","8.2106","0.0005","23.9166","0.0015","20.6318","0.0013","90","","96.67","0.001","90","","4024","0.4","100","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2:4 Cocrystal of Barbital acid and 4-methylpyridine N-oxide","","- C20 H26 N4 O5 -","- C20 H26 N4 O5 -","- C160 H208 N32 O40 -","8","2","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0988","0.0537","","","0.1406","0.1696","","","","","","1.012","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505211","5.692","0.004","9.482","0.006","10.751","0.007","69.893","0.01","84.232","0.01","84.969","0.01","541.2","0.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1:1 cocrystal of 4-hydroxybenzamide and bipyridine-N,N'-dioxide","","- C24 H22 N4 O6 -","- C24 H22 N4 O6 -","- C24 H22 N4 O6 -","1","0.5","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0665","0.0455","","","0.1201","0.1323","","","","","","1.028","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505212","6.409","0.004","7.372","0.004","11.064","0.006","96.127","0.014","97.22","0.03","105.35","0.009","494.7","0.5","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","Hydrate of 1:1 cocrystal of 4-hydroxy benzamide and pyrazine-4,4'-dioxide","","- C9 H11 N2 O4 -","- C9 H11 N2 O4 -","- C18 H22 N4 O8 -","2","1","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0844","0.0473","","","0.1118","0.1309","","","","","","0.973","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505213","7.284","0.002","10.688","0.004","14.132","0.005","100.25","0.005","102.463","0.005","109.079","0.005","977.8","0.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1:0.5 cocrystal of Carbamazepine and Quinoxaline-N,N'-dioxide","","- C23 H18 N4 O3 -","- C23 H18 N4 O3 -","- C46 H36 N8 O6 -","2","1","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.0798","0.0548","","","0.1189","0.1295","","","","","","1.061","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505214","10.237","0.004","27.247","0.012","5.135","0.002","90","","102.708","0.007","90","","1397.2","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1:0.5 cocrystal of Carbamazepine and pyrazine-N,N'-dioxide","","- C17 H14 N3 O2 -","- C17 H14 N3 O2 -","- C68 H56 N12 O8 -","4","1","","Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini","Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides","Molecular Pharmaceutics","2007","4","3","417","","10.1021/mp070014c","","","0.71073","MoKα","","0.1589","0.138","","","0.2768","0.2868","","","","","","1.294","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1512142","6.617","0.0003","19.6403","0.001","20.1853","0.0009","90","","90","","90","","2623.3","0.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C30 H35 N O5 -","- C30 H35 N O5 -","- C120 H140 N4 O20 -","4","1","","Childs, Scott L.; Kandi, Praveen; Lingireddy, Sreenivas Reddy","Formulation of a danazol cocrystal with controlled supersaturation plays an essential role in improving bioavailability.","Molecular pharmaceutics","2013","10","8","3112","3127","10.1021/mp400176y","","","1.54178","CuKα","","0.0409","0.0384","","","0.0996","0.1016","","","","","","1.045","","","","has coordinates","301776","2025-08-18","14:47:41",""
"1513097","25.3872","0.0006","13.6881","0.0003","44.9208","0.0012","90","","103.268","0.002","90","","15193.4","0.6","150","0.1","150","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C42 H86 N28 O36 -","- C42 H42 N28 O14 -","- C336 H336 N224 O112 -","8","2","","Ma, Wen-Juan; Chen, Jia-Mei; Jiang, Long; Yao, Jia; Lu, Tong-Bu","The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and Pharmacokinetics Study.","Molecular pharmaceutics","2013","10","12","4698","4705","10.1021/mp400529m","","","1.5418","CuKα","","0.0979","0.072","","","0.1947","0.2091","","","","","","1.183","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513098","35.5457","0.0006","35.5457","0.0006","29.5785","0.0008","90","","90","","90","","37372.3","1.3","150","2","150","2","","","","","","","","5","I 41/a","-I 4ad","88","","","","- C54 H107 Cl2 N35 O40 -","- C54 H55 Cl2 N35 O37 -","- C864 H880 Cl32 N560 O592 -","16","","","Ma, Wen-Juan; Chen, Jia-Mei; Jiang, Long; Yao, Jia; Lu, Tong-Bu","The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and Pharmacokinetics Study.","Molecular pharmaceutics","2013","10","12","4698","4705","10.1021/mp400529m","","","1.54184","CuKα","","0.1433","0.1123","","","0.2241","0.2377","","","","","","1.071","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513100","40.8323","0.0004","40.8323","0.0004","23.3137","0.0005","90","","90","","90","","38870.4","1","150","2","150","2","","","","","","","","5","I 41/a","-I 4ad","88","","","","- C54 H113 Cl2 N35 O43 -","- C54 H55 Cl2 N35 O39 -","- C864 H880 Cl32 N560 O624 -","16","","","Ma, Wen-Juan; Chen, Jia-Mei; Jiang, Long; Yao, Jia; Lu, Tong-Bu","The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and Pharmacokinetics Study.","Molecular pharmaceutics","2013","10","12","4698","4705","10.1021/mp400529m","","","1.54184","CuKα","","0.1686","0.1354","","","0.2449","0.2592","","","","","","1.097","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514187","21.452","0.005","21.452","0.005","13.2","0.003","90","","90","","90","","6074","2","293","2","293","2","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- C20 H14 N2 O -","- C20 H14 N2 O -","- C320 H224 N32 O16 -","16","1","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.0923","0.0522","","","0.1108","0.1305","","","","","","1.002","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514188","7.432","0.002","10.432","0.002","10.526","0.002","74.242","0.003","77.299","0.003","72.252","0.003","739.6","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H17 N O2 -","- C18 H17 N O2 -","- C36 H34 N2 O4 -","2","1","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.085","0.041","","","0.0904","0.1087","","","","","","1.008","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514189","9.952","0.001","13.391","0.002","10.197","0.001","90","0.005","99.739","0.002","90","0.005","1339.3","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H15 N O2 -","- C17 H15 N O2 -","- C68 H60 N4 O8 -","4","1","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.056","0.0399","","","0.1037","0.1146","","","","","","1.007","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514190","24.782","0.007","7.293","0.002","15.647","0.004","90","","92.667","0.004","90","","2824.9","1.3","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H28 Cu N2 O4 -","- C36 H28 Cu N2 O4 -","- C144 H112 Cu4 N8 O16 -","4","0.5","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.1171","0.059","","","0.1236","0.1475","","","","","","1.003","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514191","10.167","0.001","21.499","0.001","12.025","0.001","90","","93.542","0.002","90","","2623.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C34 H24 Cu N2 O4 -","- C34 H24 Cu N2 O4 -","- C136 H96 Cu4 N8 O16 -","4","1","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.0481","0.0356","","","0.0952","0.1024","","","","","","1.012","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1517277","10.3994","0.0002","12.5671","0.0002","12.064","0.0002","90","","90","","90","","1576.65","0.05","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Codeine Monohydrate","(5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol monohydrate","","- C18 H23 N O4 -","- C18 H23 N O4 -","- C72 H92 N4 O16 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","1.5418","CuKα","","0.0307","0.03","","","0.0782","0.0789","","","","","","1.036","","","","has coordinates","301776","2025-08-18","14:47:51",""
"1517278","6.7621","0.0005","12.9315","0.0009","20.308","0.0014","90","","90","","90","","1775.8","0.2","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Codeine Hydrochloride Dihydrate","(5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol hydrochloride dihydrate","","- C18 H26 Cl N O5 -","- C18 H26 Cl N O5 -","- C72 H104 Cl4 N4 O20 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","0.71073","MoKα","","0.0287","0.0257","","","0.0637","0.0647","","","","","","1.031","","","","has coordinates","301776","2025-08-18","14:47:51",""
"1517279","7.14435","0.00017","13.2304","0.0003","16.5408","0.0004","90","","90","","90","","1563.48","0.06","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Codeine Hydrochloride Anhydrate I","(5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol hydrochloride","","- C18 H22 Cl N O3 -","- C18 H22 Cl N O3 -","- C72 H88 Cl4 N4 O12 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","0.71073","MoKα","","0.032","0.0298","","","0.0727","0.0739","","","","","","1.053","","","","has coordinates","301776","2025-08-18","14:47:51",""
"1517280","7.08246","0.00018","13.1493","0.0003","18.0581","0.0005","90","","90","","90","","1681.74","0.07","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Ethylmorphine Monohydrate","(5a,6a)-7,8-didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-ol","","- C19 H25 N O4 -","- C19 H25 N O4 -","- C76 H100 N4 O16 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","0.71073","MoKα","","0.0334","0.0308","","","0.0725","0.0738","","","","","","1.053","","","","has coordinates","301776","2025-08-18","14:47:51",""
"1517281","6.8715","0.0002","13.3924","0.0004","20.4176","0.0005","90","","90","","90","","1878.95","0.09","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Ethylmorphine Hydrochloride Dihydrate","(5a,6a)-7,8-didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-ol hydrochloride dihydrate","","- C19 H28 Cl N O5 -","- C19 H28 Cl N O5 -","- C76 H112 Cl4 N4 O20 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","1.5418","CuKα","","0.043","0.0397","","","0.1055","0.1085","","","","","","0.98","","","","has coordinates","301776","2025-08-18","14:47:51",""
"1517742","7.525","0.003","12.138","0.004","12.231","0.004","73.505","0.006","80.547","0.006","80.693","0.006","1048.8","0.6","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H19 Cl2 N5 O4 -","- C21 H19 Cl2 N5 O4 -","- C42 H38 Cl4 N10 O8 -","2","1","","Surov, Artem O.; Voronin, Alexander P.; Manin, Alex N.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L.","Pharmaceutical cocrystals of diflunisal and diclofenac with theophylline.","Molecular pharmaceutics","2014","11","10","3707","3715","10.1021/mp5004652","","","0.71073","MoKα","","0.0868","0.0539","","","0.1239","0.1384","","","","","","0.97","","","","has coordinates","301776","2025-08-18","14:47:51",""
"1517743","7.0731","0.0004","35.014","0.002","7.6856","0.0004","90","","100.827","0.001","90","","1869.51","0.18","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H16 F2 N4 O5 -","- C20 H16 F2 N4 O5 -","- C80 H64 F8 N16 O20 -","4","1","","Surov, Artem O.; Voronin, Alexander P.; Manin, Alex N.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L.","Pharmaceutical cocrystals of diflunisal and diclofenac with theophylline.","Molecular pharmaceutics","2014","11","10","3707","3715","10.1021/mp5004652","","","0.71073","MoKα","","0.0515","0.0394","","","0.0939","0.101","","","","","","1.023","","","","has coordinates","301776","2025-08-18","14:47:51",""
"1519620","9.7456","0.0001","10.052","0.0001","12.315","0.0002","90","","107.912","0.0003","90","","1147.93","0.02","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","Navarixin Ethanol Solvate","2-Hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methylfuran-2-yl)propyl]amino} -3,4-dioxocyclobut-1-en-1-yl)amino]benzamide ethanol solvate","","- C23 H29 N3 O6 -","- C23 H29 N3 O6 -","- C46 H58 N6 O12 -","2","1","","Maguire, Courtney K.; Brunskill, Andrew P. J.","Assessment of the Stoichiometry of Multicomponent Crystals Using Only X-ray Powder Diffraction Data.","Molecular pharmaceutics","2015","12","6","2061","2067","10.1021/mp5008458","","","1.54178","CuKα","","0.0338","0.0336","","","0.0942","0.0944","","","","","","1.054","","","","has coordinates","301776","2025-08-18","14:47:54",""
"1519621","9.4995","0.0002","9.7624","0.0002","12.7614","0.0003","90","","111.666","0.0006","90","","1099.86","0.04","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","Navarixin methanol solvate","2-Hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methylfuran-2-yl)propyl]amino} -3,4-dioxocyclobut-1-en-1-yl)amino]benzamide methanol solvate","","- C22 H27 N3 O6 -","- C22 H27 N3 O6 -","- C44 H54 N6 O12 -","2","1","","Maguire, Courtney K.; Brunskill, Andrew P. J.","Assessment of the Stoichiometry of Multicomponent Crystals Using Only X-ray Powder Diffraction Data.","Molecular pharmaceutics","2015","12","6","2061","2067","10.1021/mp5008458","","","1.54178","CuKα","","0.0303","0.0299","","","0.085","0.0854","","","","","","1.064","","","","has coordinates","301776","2025-08-18","14:47:54",""
"1520674","31.609","0.003","10.4939","0.0011","9.2829","0.001","90","","96.146","0.002","90","","3061.5","0.5","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C28 H33 N3 Na O10 Re S -","- C28 H33 N3 Na O10 Re S -","- C112 H132 N12 Na4 O40 Re4 S4 -","4","1","","Jia, Jianhua; Cui, Mengchao; Dai, Jiapei; Liu, Boli","(99m)Tc(CO)3-Labeled Benzothiazole Derivatives Preferentially Bind Cerebrovascular Amyloid: Potential Use as Imaging Agents for Cerebral Amyloid Angiopathy.","Molecular pharmaceutics","2015","12","8","2937","2946","10.1021/acs.molpharmaceut.5b00209","","","0.71073","MoKα","","0.051","0.045","","","0.1016","0.1045","","","","","","1.099","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1520723","13.212","0.002","9.1505","0.0015","18.16","0.003","90","","105.195","0.011","90","","2118.7","0.6","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid Dihydrate","","- C22 H29 N3 O5 -","- C22 H29 N3 O5 -","- C88 H116 N12 O20 -","4","1","","Braun, Doris E.; Koztecki, Lien H.; McMahon, Jennifer A.; Price, Sarah L.; Reutzel-Edens, Susan M","Navigating the Waters of Unconventional Crystalline Hydrates.","Molecular pharmaceutics","2015","12","8","3069","3088","10.1021/acs.molpharmaceut.5b00357","","x-ray","1.54178","CuKα","","0.0796","0.0529","","","0.1271","0.1389","","","","","","0.957","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1520724","26.498","0.003","9.6469","0.0008","20.342","0.003","90","","128.706","0.004","90","","4057.8","0.9","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid Hydrate A 1.73","","- C22 H28.46 N3 O4.73 -","- C22 H28.2375 N3 O4.732 -","- C176 H225.9 N24 O37.856 -","8","1","","Braun, Doris E.; Koztecki, Lien H.; McMahon, Jennifer A.; Price, Sarah L.; Reutzel-Edens, Susan M","Navigating the Waters of Unconventional Crystalline Hydrates.","Molecular pharmaceutics","2015","12","8","3069","3088","10.1021/acs.molpharmaceut.5b00357","","x-ray","0.71073","MoKα","","0.0994","0.0544","","","0.1281","0.1493","","","","","","1.043","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1520725","26.663","0.007","9.634","0.002","20.863","0.009","90","","128.322","0.006","90","","4204","2","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid Hydrate A 1.95","","- C22 H28.9 N3 O4.95 -","- C22 H28.947 N3 O4.948 -","- C176 H231.576 N24 O39.584 -","8","1","","Braun, Doris E.; Koztecki, Lien H.; McMahon, Jennifer A.; Price, Sarah L.; Reutzel-Edens, Susan M","Navigating the Waters of Unconventional Crystalline Hydrates.","Molecular pharmaceutics","2015","12","8","3069","3088","10.1021/acs.molpharmaceut.5b00357","","x-ray","0.71073","MoKα","","0.1056","0.0499","","","0.0978","0.1217","","","","","","1.002","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1542360","20.3857","0.0006","5.1021","0.0001","26.5935","0.0019","90","","95.583","0.009","90","","2752.9","0.2","85","2","85","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C16.75 H13.75 N2.25 O1.5 -","- C16.75 H13.75 N2.25 O1.5 -","- C134 H110 N18 O12 -","8","1","","Li, Zi; Matzger, Adam J.","Influence of Coformer Stoichiometric Ratio on Pharmaceutical Cocrystal Dissolution: Three Cocrystals of Carbamazepine/4-Aminobenzoic Acid.","Molecular pharmaceutics","2016","13","3","990","995","10.1021/acs.molpharmaceut.5b00843","","","1.54178","CuKα","","0.1811","0.1624","","","0.4071","0.4235","","","","","","1.767","","","","has coordinates,has disorder","181440","2020-10-21","18:00:00",""
"1543374","17.548","0.002","8.8135","0.0012","20.148","0.003","90","","106.579","0.004","90","","2986.5","0.7","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C31 H40 Cl2 N2 O3 Ru -","- C31 H40 Cl2 N2 O3 Ru -","- C124 H160 Cl8 N8 O12 Ru4 -","4","1","","Chow, Mun Juinn; Babak, Maria V.; Wong, Daniel Yuan Qiang; Pastorin, Giorgia; Gaiddon, Christian; Ang, Wee Han","Structural Determinants of p53-Independence in Anticancer Ruthenium-Arene Schiff-Base Complexes.","Molecular pharmaceutics","2016","13","7","2543","2554","10.1021/acs.molpharmaceut.6b00348","","","0.71073","MoKα","","0.18","0.0771","","","0.1235","0.1516","","","","","","1.022","","","","has coordinates","184938","2020-10-21","18:00:00",""
"1543375","8.207","0.0003","12.9134","0.0006","15.5705","0.0007","95.336","0.002","104.273","0.002","96.96","0.002","1574.44","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H33 Cl7 N2 Ru -","- C30 H33 Cl7 N2 Ru -","- C60 H66 Cl14 N4 Ru2 -","2","1","","Chow, Mun Juinn; Babak, Maria V.; Wong, Daniel Yuan Qiang; Pastorin, Giorgia; Gaiddon, Christian; Ang, Wee Han","Structural Determinants of p53-Independence in Anticancer Ruthenium-Arene Schiff-Base Complexes.","Molecular pharmaceutics","2016","13","7","2543","2554","10.1021/acs.molpharmaceut.6b00348","","","0.71073","MoKα","","0.0836","0.052","","","0.1042","0.1139","","","","","","1.047","","","","has coordinates,has disorder","184938","2020-10-21","18:00:00",""
"1545548","7.7503","0.0003","8.9174","0.0004","26.8821","0.0011","90","","90.435","0.002","90","","1857.84","0.13","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H23 Cl F N O2 -","- C21 H23 Cl F N O2 -","- C84 H92 Cl4 F4 N4 O8 -","4","1","","Lee, Hung Lin; Vasoya, Jaydip M.; Cirqueira, Marilia de Lima; Yeh, Kuan Lin; Lee, Tu; Serajuddin, Abu T. M.","Continuous Preparation of 1:1 Haloperidol-Maleic Acid Salt by a Novel Solvent-Free Method Using a Twin Screw Melt Extruder.","Molecular pharmaceutics","2017","14","4","1278","1291","10.1021/acs.molpharmaceut.7b00003","","","0.71073","MoKα","","0.0422","0.0349","","","0.0949","0.1051","","","","","","1.088","","","","has coordinates","301779","2025-08-18","16:06:50",""
"1545675","27.621","0.009","11.002","0.003","15.786","0.005","90","","102.12","0.013","90","","4690","2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C25 H27 Cl F N O6 -","- C25 H27 Cl F N O6 -","- C200 H216 Cl8 F8 N8 O48 -","8","1","","Lee, Hung Lin; Vasoya, Jaydip M.; Cirqueira, Marilia de Lima; Yeh, Kuan Lin; Lee, Tu; Serajuddin, Abu T. M.","Continuous Preparation of 1:1 Haloperidol-Maleic Acid Salt by a Novel Solvent-Free Method Using a Twin Screw Melt Extruder.","Molecular pharmaceutics","2017","14","4","1278","1291","10.1021/acs.molpharmaceut.7b00003","","","0.71073","MoKα","","0.0717","0.0546","","","0.1729","0.1973","","","","","","1.089","","","","has coordinates","301779","2025-08-18","16:06:50",""
"1545742","42.8927","0.0012","42.8927","0.0012","56.6605","0.0017","90","","90","","120","","90277","4","100","2","100.02","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- C96 H172 Cl K4 O86 -","- C96 H172 Cl K4 O86 -","- C1728 H3096 Cl18 K72 O1548 -","18","1","","Hartlieb, Karel J.; Ferris, Daniel P.; Holcroft, James M.; Kandela, Irawati; Stern, Charlotte L.; Nassar, Majed S.; Botros, Youssry Y.; Stoddart, J. Fraser","Encapsulation of Ibuprofen in CD-MOF and Related Bioavailability Studies.","Molecular pharmaceutics","2017","14","5","1831","1839","10.1021/acs.molpharmaceut.7b00168","","","1.54178","CuKα","","0.1","0.0928","","","0.2544","0.271","","","","","","1.223","","","","has coordinates,has disorder","204139","2020-10-21","18:00:00",""
"1547408","14.4393","0.0007","8.1764","0.0004","21.7395","0.0013","90","","90","","90","","2566.6","0.2","150","","150","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0571","0.0399","","","0.0856","0.0907","","","","","","1.185","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547409","14.4687","0.0006","8.1829","0.0009","21.8084","0.0004","90","","90","","90","","2582","0.3","175","0.2","175","0.2","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0797","0.0499","","","0.0873","0.0959","","","","","","0.97","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547410","14.4829","0.0006","8.1938","0.0003","21.8441","0.0009","90","","90","","90","","2592.24","0.18","200","0.1","200","0.1","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C8 H8.72727 N2.90909 O1.45455 S0.727273 -","- C88 H96 N32 O16 S8 -","11","2.75","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0697","0.0456","","","0.0789","0.09","","","","","","0.976","","","","has coordinates","201412","2020-10-21","18:00:00",""
"1547411","14.4899","0.0005","8.2086","0.0004","21.9106","0.0009","90","","90","","90","","2606.09","0.19","250","0.2","250","0.2","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C12.5714 H13.7143 N4.57143 O2.28571 S1.14286 -","- C88 H96 N32 O16 S8 -","7","1.75","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0643","0.0421","","","0.0721","0.0817","","","","","","0.96","","","","has coordinates","201413","2020-10-21","18:00:00",""
"1547412","14.4902","0.0009","8.2249","0.0006","22.0106","0.0014","90","","90","","90","","2623.2","0.3","293","0.2","293","0.2","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0773","0.0487","","","0.0926","0.111","","","","","","0.95","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547413","14.4588","0.0001","8.18","0.0001","21.7664","0.0002","90","","90","","90","","2574.38","0.04","150","","150","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0524","0.0433","","","0.1051","0.1141","","","","","","1.054","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547414","14.4597","0.0001","8.1802","0.0001","21.7812","0.0002","90","","90","","90","","2576.35","0.04","160","","160","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0533","0.044","","","0.107","0.1156","","","","","","1.068","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547415","14.4638","0.0001","8.1835","0.0001","21.7953","0.0002","90","","90","","90","","2579.79","0.04","170","","170","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0539","0.0443","","","0.1097","0.1175","","","","","","1.071","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547416","14.4666","0.0001","8.1868","0.0001","21.8103","0.0002","90","","90","","90","","2583.11","0.04","180","","180","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0549","0.0444","","","0.1063","0.1145","","","","","","1.027","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547417","14.4701","0.0001","8.1889","0.0001","21.8216","0.0004","90","","90","","90","","2585.73","0.06","190","","190","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0626","0.0481","","","0.1118","0.1319","","","","","","1.076","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547418","14.4734","0.0001","8.1921","0.0001","21.8397","0.0003","90","","90","","90","","2589.48","0.05","200","","200","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.057","0.0451","","","0.1075","0.1178","","","","","","1.032","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547419","14.4763","0.0002","8.1946","0.0001","21.8522","0.0004","90","","90","","90","","2592.27","0.07","210","","210","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0676","0.0505","","","0.1157","0.1389","","","","","","1.09","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547420","14.4795","0.0001","8.1974","0.0001","21.8693","0.0003","90","","90","","90","","2595.76","0.05","220","","220","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0595","0.0453","","","0.1081","0.1195","","","","","","1.022","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547421","14.4814","0.0001","8.1993","0.0001","21.8844","0.0003","90","","90","","90","","2598.5","0.05","230","","230","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.062","0.0463","","","0.1094","0.1215","","","","","","1.023","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547422","14.4852","0.0001","8.202","0.0001","21.9002","0.0003","90","","90","","90","","2601.91","0.05","240","","240","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0644","0.0473","","","0.1115","0.125","","","","","","1.035","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547423","14.4884","0.0001","8.2048","0.0001","21.9167","0.0003","90","","90","","90","","2605.34","0.05","250","","250","","","","","","","","","5","P n a 21","P 2c -2n","33","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.066","0.0477","","","0.1115","0.1247","","","","","","1.027","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547424","14.4914","0.0001","8.2069","0.0001","21.9332","0.0003","90","","90","","90","","2608.5","0.05","260","","260","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0674","0.0476","","","0.1103","0.1257","","","","","","1.015","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547425","14.495","0.0001","8.2094","0.0001","21.9489","0.0003","90","","90","","90","","2611.81","0.05","270","","270","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0702","0.0487","","","0.1123","0.1292","","","","","","1.031","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547426","14.4973","0.0002","8.2118","0.0001","21.9658","0.0003","90","","90","","90","","2615","0.06","280","","280","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0722","0.0493","","","0.1132","0.1301","","","","","","1.025","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547427","14.5008","0.0002","8.2141","0.0001","21.9821","0.0004","90","","90","","90","","2618.31","0.07","290","","290","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0753","0.0501","","","0.1152","0.133","","","","","","1.032","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547428","14.504","0.0002","8.2162","0.0001","21.9984","0.0004","90","","90","","90","","2621.5","0.07","300","","300","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","2","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0774","0.0498","","","0.1382","0.1661","","","","","","0.933","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547429","9.0785","0.0002","11.5265","0.0003","22.8581","0.0006","90","","90","","90","","2391.95","0.1","149.4","0.9","149.4","0.9","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.043","0.0362","","","0.0964","0.1012","","","","","","1.096","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547430","9.0963","0.0002","11.5574","0.0003","22.8612","0.0007","90","","90","","90","","2403.39","0.11","174.9","0.3","174.9","0.3","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0465","0.0374","","","0.0962","0.1021","","","","","","1.056","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547431","9.0885","0.0006","11.5482","0.0007","22.7898","0.0012","90","","90","","90","","2391.9","0.2","184.9","0.1","184.9","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0534","0.0399","","","0.0932","0.1003","","","","","","1.064","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547432","9.0907","0.0003","11.5779","0.0004","22.8104","0.0007","90","","90","","90","","2400.82","0.14","199","0.1","199","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0465","0.0373","","","0.0954","0.1017","","","","","","1.029","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547433","9.1074","0.0003","11.6193","0.0005","22.8456","0.0009","90","","90","","90","","2417.56","0.16","229.9","0.1","229.9","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0635","0.0435","","","0.1001","0.1113","","","","","","1.08","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547434","9.1228","0.0004","11.6522","0.0006","22.8488","0.001","90","","90","","90","","2428.8","0.2","260","0.1","260","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0661","0.0449","","","0.1015","0.1148","","","","","","1.088","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547435","9.1349","0.0003","11.6868","0.0004","22.866","0.0008","90","","90","","90","","2441.12","0.14","298","0.1","298","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.71073","MoKα","","0.0597","0.043","","","0.1031","0.1136","","","","","","1.016","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547436","9.0823","0.0003","11.5422","0.0002","22.8439","0.0003","90","","90","","90","","2394.72","0.09","150","","150","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0614","0.044","","","0.1026","0.1132","","","","","","1.001","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547437","9.0881","0.0003","11.5538","0.0002","22.8478","0.0003","90","","90","","90","","2399.07","0.09","160","","160","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.062","0.0441","","","0.1028","0.1149","","","","","","1","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547438","9.0992","0.0004","11.5635","0.0003","22.8525","0.0006","90","","90","","90","","2404.51","0.14","170","","170","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0882","0.0586","","","0.1357","0.1542","","","","","","1.09","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547439","9.0972","0.0002","11.5751","0.0002","22.8531","0.0003","90","","90","","90","","2406.45","0.07","180","","180","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0653","0.0458","","","0.1047","0.1175","","","","","","0.992","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547440","9.1048","0.0003","11.5802","0.0003","22.8576","0.0006","90","","90","","90","","2410","0.12","185","","185","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0902","0.0578","","","0.1234","0.1463","","","","","","0.979","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547441","9.1064","0.0003","11.5845","0.0003","22.8569","0.0006","90","","90","","90","","2411.25","0.12","190","","190","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0879","0.0567","","","0.1242","0.1458","","","","","","0.985","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547442","9.107","0.0003","11.5902","0.0003","22.8593","0.0006","90","","90","","90","","2412.84","0.12","195","","195","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0932","0.0613","","","0.1359","0.1578","","","","","","1.042","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547443","9.1066","0.0002","11.5983","0.0002","22.8627","0.0003","90","","90","","90","","2414.78","0.07","200","","200","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0673","0.0478","","","0.1107","0.1231","","","","","","1.001","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547444","9.1158","0.0002","11.6222","0.0002","22.8715","0.0003","90","","90","","90","","2423.14","0.07","220","","220","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0691","0.0459","","","0.1065","0.1211","","","","","","0.974","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547445","9.12","0.0003","11.6339","0.0003","22.8697","0.0004","90","","90","","90","","2426.5","0.11","230","","230","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0842","0.0545","","","0.1199","0.14","","","","","","0.992","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547446","9.1237","0.0002","11.6442","0.0002","22.8738","0.0004","90","","90","","90","","2430.07","0.08","240","","240","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.072","0.0482","","","0.1087","0.1244","","","","","","0.971","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547447","9.128","0.0003","11.6579","0.0003","22.8759","0.0005","90","","90","","90","","2434.3","0.11","250","","250","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0868","0.0538","","","0.118","0.1449","","","","","","0.996","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547448","9.1311","0.0003","11.6667","0.0002","22.88","0.0004","90","","90","","90","","2437.4","0.1","260","","260","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0767","0.0506","","","0.114","0.1323","","","","","","0.986","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547449","9.1357","0.0003","11.6782","0.0003","22.8834","0.0006","90","","90","","90","","2441.4","0.12","270","","270","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0942","0.0586","","","0.1357","0.1591","","","","","","1.038","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547450","9.1405","0.0003","11.6923","0.0002","22.8838","0.0004","90","","90","","90","","2445.67","0.1","280","","280","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0907","0.0605","","","0.1339","0.1558","","","","","","1.04","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547451","9.1415","0.0004","11.7002","0.0004","22.8837","0.0006","90","","90","","90","","2447.58","0.15","290","","290","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.1078","0.068","","","0.1474","0.1753","","","","","","1.064","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547452","9.1445","0.0003","11.713","0.0003","22.8862","0.0005","90","","90","","90","","2451.33","0.12","300","","300","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Sulfamerazine","4-amino-N-(4-methylpyrimidin-2-yl)","","- C11 H12 N4 O2 S -","- C11 H12 N4 O2 S -","- C88 H96 N32 O16 S8 -","8","1","","Anuradha R. Pallipurath; Jonathan M. Skelton; Mark R. Warren; Naghmeh Kamali; Patrick McArdle; Andrea Erxleben","Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics","Molecular Pharmaceutics","2015","12","","3735","3748","10.1021/acs.molpharmaceut.5b00504","","","0.6889","Synchrotron","","0.0971","0.0635","","","0.1419","0.1646","","","","","","1.037","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1552843","5.9874","0.0005","16.1056","0.0015","23.4443","0.0019","90","","90.04","0.02","90","","2260.7","0.3","172","2","172","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","2","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.0639","0.0476","","","0.099","0.1052","","","","","","1.023","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1552844","6.0018","0.0006","16.139","0.002","23.448","0.003","90","0.007","90.032","0.007","90","","2271.2","0.5","200","2","200","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","2","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.0812","0.059","","","0.1216","0.1326","","","","","","1.087","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1552845","6.0524","0.0002","16.3826","0.0005","23.4238","0.0007","90","","90","","90","","2322.56","0.13","253","2","253","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","1","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.0944","0.0672","","","0.1554","0.1702","","","","","","1.101","","","","has coordinates,has disorder","301780","2025-08-18","21:43:28",""
"1552846","6.0587","0.0003","16.4386","0.001","23.3475","0.0014","90","","90","","90","","2325.3","0.2","260","2","260","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","1","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.2101","0.1079","","","0.1813","0.2085","","","","","","1.065","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1552847","6.1145","0.0002","17.2901","0.0006","22.4334","0.0008","90","","90","","90","","2371.67","0.14","298","2","298","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","1","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.1172","0.0789","","","0.194","0.2185","","","","","","1.083","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1557268","9.6678","0.0005","12.9865","0.0006","14.6942","0.0007","64.386","0.005","71.962","0.004","85.754","0.004","1577.95","0.16","110.5","0.6","110.5","0.6","","","","","","","","5","P -1","-P 1","2","","","","- C33 H30 Cl2 N5 O6 -","- C33 H30 Cl2 N5 O6 -","- C66 H60 Cl4 N10 O12 -","2","1","","Martin, Flavia; Pop, Mihaela; Kacso, Irina; Grosu, Ioana Georgeta; Miclaus, Maria; Vodnar, Dan; Lung, Ildiko; Filip, Gabriela Adriana; Olteanu, Elena Diana; Moldovan, Remus; Nagy, Andras; Filip, Xenia; Baldea, Ioana","Ketoconazole - p-aminobenzoic acid cocrystal: revival of an old drug by crystal engineering.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.9b01178","","","1.54184","CuKα","","0.0626","0.0576","","","0.1411","0.1448","","","","","","1.065","","","","has coordinates,has disorder","247963","2020-10-21","18:00:00",""
"1557269","9.7532","0.0004","13.0997","0.0006","14.7094","0.0007","65.035","0.005","72.196","0.004","84.857","0.004","1620.45","0.15","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C33 H30 Cl2 N5 O6 -","- C33 H30 Cl2 N5 O6 -","- C66 H60 Cl4 N10 O12 -","2","1","","Martin, Flavia; Pop, Mihaela; Kacso, Irina; Grosu, Ioana Georgeta; Miclaus, Maria; Vodnar, Dan; Lung, Ildiko; Filip, Gabriela Adriana; Olteanu, Elena Diana; Moldovan, Remus; Nagy, Andras; Filip, Xenia; Baldea, Ioana","Ketoconazole - p-aminobenzoic acid cocrystal: revival of an old drug by crystal engineering.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.9b01178","","","1.5418","CuKα","","0.0921","0.0712","","","0.2319","0.2489","","","","","","1.636","","","","has coordinates,has disorder","247964","2020-10-21","18:00:00",""
"1557814","7.9899","0.0005","10.1223","0.0006","11.6441","0.0007","101.878","0.002","104.712","0.002","97.38","0.002","874.95","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","doravirine","3-Chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H -1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl) -1,2-dihydropyridin-3-yl}oxy)benzonitrile","","- C17 H11 Cl F3 N5 O3 -","- C17 H11 Cl F3 N5 O3 -","- C34 H22 Cl2 F6 N10 O6 -","2","1","","Rudd, Nathan D.; Reibarkh, Mikhail; Fang, Rui; Mittal, Sachin; Walsh, Paul L.; Brunskill, Andrew P. J.; Forrest, William P.","Interpreting <i>in vitro</i> Release Performance from Long-Acting Parenteral Nanosuspensions using USP-4 Dissolution and Spectroscopic Techniques.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00208","","","1.54178","CuKα","","0.0426","0.0424","","","0.1111","0.1112","","","","","","1.093","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1559518","8.7029","0.0012","9.346","0.0013","15.91","0.002","91.563","0.006","100.298","0.007","107.29","0.008","1211.2","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H26 N8 O9 -","- C22 H26 N8 O9 -","- C44 H52 N16 O18 -","2","1","","Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.","Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00090","","","0.71073","MoKα","","0.0587","0.0464","","","0.1089","0.1153","","","","","","1.042","","","","has coordinates","301780","2025-08-18","21:43:40",""
"1559519","8.716","0.003","11.724","0.004","15.686","0.005","76.374","0.005","85.442","0.006","69.135","0.005","1455.6","0.8","263","2","263","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H30 N8 O9 -","- C25 H30 N8 O9 -","- C50 H60 N16 O18 -","2","1","","Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.","Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00090","","","0.71073","MoKα","","0.1741","0.0731","","","0.1606","0.1947","","","","","","1.029","","","","has coordinates","301780","2025-08-18","21:43:40",""
"1559520","8.4865","0.0018","11.949","0.003","15.84","0.003","101.872","0.007","94.843","0.007","110.113","0.008","1454.8","0.6","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H31 N9 O9 -","- C25 H31 N9 O9 -","- C50 H62 N18 O18 -","2","1","","Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.","Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00090","","","0.71073","MoKα","","0.2297","0.0841","","","0.1649","0.2207","","","","","","1.003","","","","has coordinates","301780","2025-08-18","21:43:40",""
"1559521","9.0795","0.0016","11.776","0.002","15.533","0.003","76.462","0.005","85.575","0.006","67.518","0.005","1491.8","0.5","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H33 N9 O9 -","- C26 H33 N9 O9 -","- C52 H66 N18 O18 -","2","1","","Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.","Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00090","","","0.71073","MoKα","","0.103","0.0653","","","0.1668","0.19","","","","","","1.029","","","","has coordinates","259155","2020-11-17","00:44:58",""
"1559522","8.792","0.002","11.802","0.003","15.632","0.004","99.371","0.007","94.665","0.007","110.431","0.008","1482.9","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H30 N8 O9 S -","- C24 H30 N8 O9 S -","- C48 H60 N16 O18 S2 -","2","1","","Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.","Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00090","","","0.71073","MoKα","","0.1122","0.0828","","","0.2205","0.2444","","","","","","1.034","","","","has coordinates","259155","2020-11-17","00:44:59",""
"1559523","8.8415","0.0018","11.5","0.002","16.199","0.003","104.54","0.007","90.368","0.006","111.782","0.008","1471.4","0.5","140","2","140","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H27 N10 O8 -","- C26 H27 N10 O8 -","- C52 H54 N20 O16 -","2","1","","Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.","Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00090","","","0.71073","MoKα","","0.1229","0.0751","","","0.1876","0.2153","","","","","","1.029","","","","has coordinates","259155","2020-11-17","00:44:59",""
"1559524","11.713","0.003","15.643","0.003","16.597","0.004","76.759","0.005","73.876","0.005","80.486","0.006","2826.9","1.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C24.5 H29.5 N8.5 O10 -","- C24.5 H29.5 N8.5 O10 -","- C98 H118 N34 O40 -","4","2","","Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.","Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00090","","","0.71073","MoKα","","0.189","0.0744","","","0.1426","0.1843","","","","","","0.995","","","","has coordinates","273808","2022-03-18","10:32:16",""
"1559525","10.681","0.005","12.768","0.006","13.575","0.006","62.03","0.019","71.22","0.02","74.36","0.03","1532.3","1.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H34 N9 O10 -","- C28 H34 N9 O10 -","- C56 H68 N18 O20 -","2","1","","Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.","Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.","Molecular pharmaceutics","2020","","","","","10.1021/acs.molpharmaceut.0c00090","","","0.71073","MoKα","","0.0924","0.0674","","","0.1783","0.2034","","","","","","1.09","","","","has coordinates","259155","2020-11-17","00:45:00",""
"1560809","21.1662","0.0002","7.2822","0.0001","23.8529","0.0002","90","","95.675","0.001","90","","3658.58","0.07","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C35 H36 Cl N5 O16 -","- C35 H36 Cl N5 O16 -","- C140 H144 Cl4 N20 O64 -","4","1","","Devarapalli, Ramesh; Indukuri, Anjaneyaraju; Bollineni, Manjunath; Mondal, Amit; Reddy, C. Malla; Chennuru, Ramanaiah","Investigation of Poor Solubility of a Salt-Cocrystal Hydrate: A Case Study of the Common-Ion Effect in Betrixaban, an Anticoagulant Drug.","Molecular pharmaceutics","2021","18","3","1138","1149","10.1021/acs.molpharmaceut.0c01045","","","1.54184","CuKα","","0.0432","0.0358","","","0.0865","0.0894","","","","","","1.039","","","","has coordinates","301787","2025-08-18","22:19:33",""
"1560810","10.2717","0.0003","14.008","0.0004","19.5347","0.0005","73.184","0.002","75.634","0.002","89.646","0.002","2599.91","0.13","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C27 H26 Cl N5 O7 -","- C27 H26 Cl N5 O7 -","- C108 H104 Cl4 N20 O28 -","4","2","","Devarapalli, Ramesh; Indukuri, Anjaneyaraju; Bollineni, Manjunath; Mondal, Amit; Reddy, C. Malla; Chennuru, Ramanaiah","Investigation of Poor Solubility of a Salt-Cocrystal Hydrate: A Case Study of the Common-Ion Effect in Betrixaban, an Anticoagulant Drug.","Molecular pharmaceutics","2021","18","3","1138","1149","10.1021/acs.molpharmaceut.0c01045","","","1.54184","CuKα","","0.0347","0.0311","","","0.0787","0.0816","","","","","","1.034","","","","has coordinates","301787","2025-08-18","22:19:33",""
"1560811","10.9239","0.0013","13.7852","0.0015","14.6224","0.0016","116.386","0.01","91.271","0.008","108.043","0.006","1842.2","0.4","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C39 H48 Cl2 N4 O4 S -","- C39 H48 Cl2 N4 O4 S -","- C78 H96 Cl4 N8 O8 S2 -","2","1","","Gui, Yue; McCann, Erin C.; Yao, Xin; Li, Yuhui; Jones, Karen J.; Yu, Lian","Amorphous Drug-Polymer Salt with High Stability under Tropical Conditions and Fast Dissolution: The Case of Clofazimine and Poly(acrylic acid).","Molecular pharmaceutics","2021","18","3","1364","1372","10.1021/acs.molpharmaceut.0c01180","","x-ray","1.54178","CuKα","K-L~3~","0.0815","0.053","","","0.1208","0.1347","","","","","","1.032","","","","has coordinates,has disorder","301787","2025-08-18","22:19:33",""