# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-08T12:29:36+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 volume = 4 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
"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",""