# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T12:10:59+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 'Faraday discussions') AND volume = 211 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
"1549372","10.77117","0.0005","11.01902","0.00013","11.43023","0.00026","90","","117.742","0.00023","90","","1200.68","0.06","250","","250","","","","","","","","","5","P 1 21 1","P 2yb","4","ROY R05","2-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile","","- C12 H9 N3 O2 S -","- C12 H9 N3 O2 S -","- C48 H36 N12 O8 S4 -","4","2","","Tan, Melissa; Shtukenberg, Alexander G.; Zhu, Shengcai; Xu, Wenqian; Dooryhee, Eric; Nichols, Shane M.; Ward, Michael D.; Kahr, Bart; Zhu, Qiang","ROY revisited, again: the eighth solved structure.","Faraday discussions","2018","211","0","477","491","10.1039/c8fd00039e","powder diffraction","x-ray","0.18342","synchrotron","","","","","","","","","1.783","0.208","","","","","","","has coordinates","301779","2025-08-18","16:07:24",""
"1549732","27.997","0.004","4.918","0.001","28.971","0.004","90","","108.987","0.001","90","","3772","1.1","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-m100(L13)","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.0429","0.0383","","","0.1129","0.1297","","","","","","1.172","","","","has coordinates,has disorder","301779","2025-08-18","16:07:25",""
"1549733","35.652","0.01","5.206","0.002","22.743","0.006","90","","117.418","0.014","90","","3747","2","10","2","10","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","loratadine-form2-He","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","0.711","synchrotron","","0.0525","0.0466","","","0.1134","0.1246","","","","","","1.088","","","","has coordinates,has disorder","301779","2025-08-18","16:07:25",""
"1549734","27.844","0.016","4.867","0.003","28.892","0.016","90","","108.98","0.03","90","","3702","4","10","2","10","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","loratadine-form1","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","0.711","MoKα","","0.0324","0.0321","","","0.0826","0.0828","","","","","","1.055","","","","has coordinates,has disorder","301779","2025-08-18","16:07:25",""
"1549735","28.502","0.015","5.051","0.004","29.231","0.016","90","","109.51","0.03","90","","3967","4","353","2","353","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-p80(L13)","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.101","0.0798","","","0.2437","0.2792","","","","","","1.088","","","","has coordinates,has disorder","301779","2025-08-18","16:07:25",""
"1549736","28.301","0.004","4.998","0.001","29.154","0.004","90","","109.217","0.006","90","","3894","1.1","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-p25","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.0671","0.0559","","","0.1587","0.1753","","","","","","1.076","","","","has coordinates,has disorder","301779","2025-08-18","16:07:25",""
"1549737","28.201","0.006","4.972","0.001","29.106","0.007","90","","109.077","0.01","90","","3857","1.5","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-0deg(L13)","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.0541","0.0458","","","0.1252","0.1431","","","","","","1.105","","","","has coordinates,has disorder","301779","2025-08-18","16:07:25",""
"1549738","27.906","0.004","4.886","0.001","28.927","0.005","90","","109.016","0.005","90","","3728.9","1.1","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","LoratadineI-m173(L13)","","","- C22 H23 Cl N2 O2 -","- C22 H23 Cl N2 O2 -","- C176 H184 Cl8 N16 O16 -","8","1","","Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.","The importance of configurational disorder in crystal structure prediction: the case of loratadine.","Faraday discussions","2018","211","0","209","234","10.1039/c8fd00072g","","","1.54178","CuKα","","0.0383","0.0356","","","0.1088","0.116","","","","","","1.118","","","","has coordinates,has disorder","301779","2025-08-18","16:07:25",""