# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-08-28T00:59:34+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The Journal of Physical Chemistry A') AND volume = 108 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
"1506807","13.147","0.001","8.9501","0.0009","12.378","0.001","90","","108.09","0.002","90","","1384.5","0.2","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","01392","Lithium perchlorate monoglyme (1:2)","","- C8 H20 Cl Li O8 -","- C8 H20 Cl Li O8 -","- C32 H80 Cl4 Li4 O32 -","4","0.5","","Henderson, Wesley A.; Brooks, Neil R.; Brennessel, William W.; Young, Victor G.","LiClO4Electrolyte Solvate Structures","The Journal of Physical Chemistry A","2004","108","1","225","","10.1021/jp035836d","","","0.71073","MoKα","","0.0332","0.0301","","","0.0831","0.0854","","","","","","0.993","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506808","31.229","0.004","12.075","0.002","15.127","0.002","90","","90","","90","","5704.2","1.4","173","2","173","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","01358","Lithium perchlorate diglyme (1:2)","","- C12 H28 Cl Li O10 -","- C12 H28 Cl Li O10 -","- C144 H336 Cl12 Li12 O120 -","12","1.5","","Henderson, Wesley A.; Brooks, Neil R.; Brennessel, William W.; Young, Victor G.","LiClO4Electrolyte Solvate Structures","The Journal of Physical Chemistry A","2004","108","1","225","","10.1021/jp035836d","","","0.71073","MoKα","","0.0621","0.04","","","0.0973","0.1133","","","","","","1.023","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1506814","9.4889","0.0009","8.3221","0.0006","7.718","0.0005","90","","90","","90","","609.47","0.08","233","2","233","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C3 H5 Cl2 N O -","- C3 H5 Cl2 N O -","- C12 H20 Cl8 N4 O4 -","4","0.5","","Hinchley, Sarah L.; Robertson, Heather E.; McLachlan, Lorna J.; Morrison, Carole A.; Rankin, David W. H.; Simpson, Stephen J.; Thomas, Emrys W.","Conformational Analysis with Both Experimental and Computational Data for Both Gaseous and Crystalline Phases: Unexpected Interactions inN-Methyldichloroacetamide","The Journal of Physical Chemistry A","2004","108","1","185","","10.1021/jp036478h","","","0.71073","MoKα","","0.0437","0.0328","","0.0881","0.082","","","","1.07","1.106","1.106","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506827","8.8436","0.0018","5.3476","0.0011","18.839","0.004","90","","99.62","0.03","90","","878.4","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H10 N O3 -","- C9 H10 N O3 -","- C36 H40 N4 O12 -","4","1","","Jian, Fang F.; Zhao, Pu S.; Yu, Qing; Wang, Qing X.; Jiao, Kui","Density Functional Calculations, Synthesis, and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes","The Journal of Physical Chemistry A","2004","108","24","5258","","10.1021/jp037926o","","","0.71073","MoKα","","0.0801","0.0511","","","0.1456","0.1584","","","","","","1.059","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506833","5.4385","0.001","6.3885","0.001","8.6809","0.001","98.381","0.005","107.406","0.005","105.573","0.005","268.72","0.07","100","1","100","1","","","","","","","","4","P -1","-P 1","2","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","","- C8 H8 N2 O10 -","- C8 H7.956 N2 O10 -","- C8 H7.956 N2 O10 -","1","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","neutron","0.8397","neutron","","0.0271","0.0233","","","0.0447","0.046","","","","","","1.168","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506834","5.4606","0.001","6.4133","0.001","8.7164","0.001","98.962","0.005","107.408","0.005","105.348","0.005","271.57","0.07","200","1","200","1","","","","","","","","4","P -1","-P 1","2","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","","- C8 H8 N2 O10 -","- C8 H7.952 N2 O9.992 -","- C8 H7.952 N2 O9.992 -","1","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","neutron","0.8397","neutron","","0.0237","0.0206","","","0.0464","0.0481","","","","","","1.128","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506835","5.4361","0.001","6.3699","0.001","8.6672","0.001","97.911","0.005","107.546","0.005","105.718","0.005","267.48","0.07","20","1","20","1","","","","","","","","4","P -1","-P 1","2","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","","- C8 H8 N2 O10 -","- C8 H7.92 N2 O9.998 -","- C8 H7.92 N2 O9.998 -","1","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","neutron","0.8397","neutron","","0.0213","0.0198","","","0.0434","0.0439","","","","","","1.222","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506836","5.495","0.001","6.441","0.001","8.767","0.001","99.393","0.006","107.565","0.007","105.174","0.007","275.44","0.08","293","1","293","1","","","","","","","","4","P -1","-P 1","2","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","","- C8 H8 N2 O10 -","- C8 H7.974 N2 O10 -","- C8 H7.974 N2 O10 -","1","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","neutron","0.8397","neutron","","0.0253","0.0219","","","0.0453","0.0468","","","","","","1.123","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506837","5.347","0.0002","13.0286","0.0004","11.7443","0.0004","90","","99.036","0.001","90","","808","0.05","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","2,3-Pyrazine dicarboxylic acid dihydrate","2,3-Pyrazine dicarboxylic acid dihydrate","","- C6 H8 N2 O6 -","- C6 H8 N2 O6 -","- C24 H32 N8 O24 -","4","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","","0.71073","MoKα","","0.032","0.0295","","","0.0838","0.0871","","","","","","1.049","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506838","5.283","0.0003","6.6497","0.0003","13.8423","0.0007","93.064","0.002","90.513","0.002","103.009","0.002","473.02","0.04","120","2","120","2","","","","","","","","4","P -1","-P 1","2","2,3,5-Pyrazine tricarboxylic acid dihydrate","2,3,5-Pyrazine tricarboxylic acid dihydrate","","- C7 H8 N2 O8 -","- C7 H8 N2 O8 -","- C14 H16 N4 O16 -","2","1","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","","0.71073","MoKα","","0.0381","0.0331","","","0.0937","0.0981","","","","","","1.043","","","","has coordinates","301775","2025-08-18","14:03:03",""