# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-09T20:38:41+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 'Chemistry Central Journal') AND volume = 1 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
"1547180","13.3686","0.0005","10.4704","0.0004","8.7799","0.0003","90","","90","","90","","1228.96","0.08","120","2","120","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C3 H6 Cl4 N3 O2 P3 -","- C3 H6 Cl4 N3 O2 P3 -","- C12 H24 Cl16 N12 O8 P12 -","4","1","","Simon J Coles; David B Davies; Michael B Hursthouse; Susanne L Huth; Adem Kilic; Mark E Light; Marianne Odlyha; John S Rutherford; Robert A Shaw; Aylin Uslu","Characterisation of temperature-dependent phase transitions in 2,2-trimethylenedioxy- 4,4,6,6-tetrachlorocyclotriphosphazene, N3P3Cl4[O(CH2)3O]","Chemistry Central Journal","2007","1","","20","","10.1186/1752-153X-1-20","","","0.71073","MoKα","","0.0286","0.0253","","","0.0615","0.0631","","","","","","0.922","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547181","13.4804","0.0014","10.6442","0.0009","8.8479","0.0007","90","","90","","90","","1269.6","0.2","274","2","274","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C3 H6 Cl4 N3 O2 P3 -","- C3 H6 Cl4 N3 O2 P3 -","- C12 H24 Cl16 N12 O8 P12 -","4","1","","Simon J Coles; David B Davies; Michael B Hursthouse; Susanne L Huth; Adem Kilic; Mark E Light; Marianne Odlyha; John S Rutherford; Robert A Shaw; Aylin Uslu","Characterisation of temperature-dependent phase transitions in 2,2-trimethylenedioxy- 4,4,6,6-tetrachlorocyclotriphosphazene, N3P3Cl4[O(CH2)3O]","Chemistry Central Journal","2007","1","","20","","10.1186/1752-153X-1-20","","","0.71073","MoKα","","0.038","0.0334","","","0.0871","0.0905","","","","","","1.047","","","","has coordinates","200921","2020-10-21","18:00:00",""
"1547182","10.666","0.002","13.489","0.003","8.8593","0.0018","90","","90","","90","","1274.6","0.5","293","2","293","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C3 H6 Cl4 N3 O2 P3 -","- C3 H6 Cl4 N3 O2 P3 -","- C12 H24 Cl16 N12 O8 P12 -","4","0.5","","Simon J Coles; David B Davies; Michael B Hursthouse; Susanne L Huth; Adem Kilic; Mark E Light; Marianne Odlyha; John S Rutherford; Robert A Shaw; Aylin Uslu","Characterisation of temperature-dependent phase transitions in 2,2-trimethylenedioxy- 4,4,6,6-tetrachlorocyclotriphosphazene, N3P3Cl4[O(CH2)3O]","Chemistry Central Journal","2007","1","","20","","10.1186/1752-153X-1-20","","","0.71073","MoKα","","0.0479","0.0366","","","0.0877","0.0933","","","","","","1.047","","","","has coordinates","200922","2020-10-21","18:00:00",""
"1547248","10.2783","0.0003","13.6919","0.0003","15.4164","0.0004","102.863","0.002","102.187","0.002","108.805","0.002","1905.83","0.1","293","2","293","2","","","","","","","","6","P -1","-P 1","2","Pyrimethamine benzene sulfonate monohydrate","'2,4-diamino-5-(p-chlorophenyl)-6-ethylpyrimidinium benzene sulfonate monohydrate'","","- C72 H76 Cl4 N16 O14 S4 -","- C72 H76 Cl4 N16 O12.82 S4 -","- C72 H76 Cl4 N16 O12.82 S4 -","1","0.5","","Kasthuri Balasubramani; Packianathan Thomas Muthiah; Daniel E Lynch","R22(8) motifs in Aminopyrimidine sulfonate/carboxylate interactions: Crystal structures of pyrimethaminium benzenesulfonate monohydrate (2:2:1) and 2-amino-4,6-dimethylpyrimidinium sulfosalicylate dihydrate (4:2:2)","Chemistry Central Journal","2007","1","","28","","10.1186/1752-153X-1-28","","","0.71073","MoKα","","0.0954","0.0509","","","0.1146","0.1314","","","","","","1.057","","","","has coordinates","201067","2020-10-21","18:00:00",""
"1547249","9.2466","0.0002","14.0976","0.0003","17.6365","0.0004","94.028","0.001","101.193","0.001","91.968","0.001","2247","0.09","120","2","120","2","","","","","","","","5","P -1","-P 1","2","tetra(2-amino-4,6-dimethylpyrimidinium) bis(sulfosalicylate) dihydrate","'tetra(2-amino-4,6-dimethylpyrimidinium) bis(sulfosalicylate) dihydrate'","","- C19 H25 N6 O7 S -","- C19 H25 N6 O7 S -","- C76 H100 N24 O28 S4 -","4","2","","Kasthuri Balasubramani; Packianathan Thomas Muthiah; Daniel E Lynch","R22(8) motifs in Aminopyrimidine sulfonate/carboxylate interactions: Crystal structures of pyrimethaminium benzenesulfonate monohydrate (2:2:1) and 2-amino-4,6-dimethylpyrimidinium sulfosalicylate dihydrate (4:2:2)","Chemistry Central Journal","2007","1","","28","","10.1186/1752-153X-1-28","","","0.71073","MoKα","","0.076","0.0592","","","0.1407","0.1518","","","","","","1.084","","","","has coordinates","214153","2020-10-21","18:00:00",""