# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-11T04:52:52+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 'Physical Chemistry Chemical Physics') AND volume = 10 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
"7201928","10.1807","0.0007","12.6858","0.0012","17.0404","0.0015","90","","106.996","0.007","90","","2104.7","0.3","298","2","298","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C28 H23 F -","- C28 H23 F -","- C112 H92 F4 -","4","0.5","","Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.","Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations","Physical Chemistry Chemical Physics","2008","10","19","2686","2694","10.1039/b800031j","","","0.71073","MoKα","","0.1141","0.0703","","","0.1986","0.2266","","","","","","1.043","","","","has coordinates,has disorder","180350","2020-10-21","18:00:00",""
"7201929","8.27","0.0013","18.901","0.004","13.723","0.003","90","","103.554","0.015","90","","2085.3","0.7","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C28 H24 -","- C28 H24 -","- C112 H96 -","4","1","","Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.","Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations","Physical Chemistry Chemical Physics","2008","10","19","2686","2694","10.1039/b800031j","","","0.71073","MoKα","","0.2725","0.1637","","","0.3833","0.419","","","","","","1.901","","","","has coordinates","301863","2025-08-22","13:06:28",""
"7201930","8.084","0.003","15.976","0.005","32.417","0.007","90","","90","","90","","4187","2","298","2","298","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C28 H23 Cl -","- C28 H23 Cl -","- C224 H184 Cl8 -","8","1","","Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.","Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations","Physical Chemistry Chemical Physics","2008","10","19","2686","2694","10.1039/b800031j","","","0.71073","MoKα","","0.1278","0.0644","","","0.1571","0.1881","","","","","","1.016","","","","has coordinates","301863","2025-08-22","13:06:28",""
"7201931","8.3064","0.0013","32.077","0.004","8.3998","0.0016","90","","108.092","0.011","90","","2127.4","0.6","297","2","297","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C29 H23 N -","- C29 H23 N -","- C116 H92 N4 -","4","1","","Cozzi, Franco; Annunziata, Rita; Benaglia, Maurizio; Baldridge, Kim K.; Aguirre, Gerardo; Estrada, Jesús; Sritana-Anant, Yongsak; Siegel, Jay S.","Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations","Physical Chemistry Chemical Physics","2008","10","19","2686","2694","10.1039/b800031j","","","0.71073","MoKα","","0.1136","0.0579","","","0.1364","0.1626","","","","","","1.017","","","","has coordinates","301863","2025-08-22","13:06:28",""
"7201997","12.7212","0.0005","12.7212","0.0005","12.5853","0.0006","90","","90","","90","","2036.67","0.15","293","2","293","2","","","","","","","","3","P 4/n :2","-P 4a","85","t-butylcalix[4]arene","","","- C46 H56 O8 -","- C46 H56 O8 -","- C92 H112 O16 -","2","0.25","","Udachin, Konstantin A.; Moudrakovski, Igor L.; Enright, Gary D.; Ratcliffe, Christopher I.; Ripmeester, John A.","Loading-dependent structures of CO2 in the flexible molecular van der Waals host p-tert-butylcalix[4]arene with 1 : 1 and 2 : 1 guest–host stoichiometries","Physical Chemistry Chemical Physics","2008","10","31","4636","4643","10.1039/b802035c","","","0.7107","MoKα","","0.188","0.1071","","","0.3093","0.3583","","","","","","1.124","","","","has coordinates,has disorder","301863","2025-08-22","13:06:28",""
"7201998","12.5069","0.0015","25.538","0.003","12.5939","0.0015","90","","90.013","0.002","90","","4022.5","0.8","125","0.1","125","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","t-butylcalix[4]arene","","","- C45 H56 O6 -","- C45 H56 O6 -","- C180 H224 O24 -","4","1","","Udachin, Konstantin A.; Moudrakovski, Igor L.; Enright, Gary D.; Ratcliffe, Christopher I.; Ripmeester, John A.","Loading-dependent structures of CO2 in the flexible molecular van der Waals host p-tert-butylcalix[4]arene with 1 : 1 and 2 : 1 guest‒host stoichiometries","Physical Chemistry Chemical Physics","2008","10","31","4636","4643","10.1039/b802035c","","","0.7107","MoKα","","0.1142","0.07","","","0.1559","0.1775","","","","","","1.021","","","","has coordinates,has disorder","180350","2020-10-21","18:00:00",""
"7202061","15.5514","0.0002","15.5514","0.0002","22.5951","0.0007","90","","90","","90","","5464.5","0.2","100","2","100","2","","","","","","","","4","P 4/n n c :2","-P 4a 2bc","126","p-hexanoylcalix(4)arene","p-hexanoylcalix[4]arene","","- C115.76 H152.28 N O18.88 -","- C116.76 H152.28 N O18.88 -","- C233.52 H304.56 N2 O37.76 -","2","0.125","","Polovyanenko, Dmitriy N.; Bagryanskaya, Elena G.; Schnegg, Alexander; Möbius, Klaus; Coleman, Anthony W.; Ananchenko, Gennady S.; Udachin, Konstantin A.; Ripmeester, John A.","Inclusion of 4-methoxy-2,2,6,6-tetramethylpiperidine-N-oxyl in a calixarene nanocapsule in the solid state","Physical Chemistry Chemical Physics","2008","10","34","5299","5307","10.1039/b803296c","","","0.7107","MoKα","","0.1181","0.0716","","","0.1845","0.2467","","","","","","1.181","","","","has coordinates,has disorder","180351","2020-10-21","18:00:00",""
"7202076","13.0859","0.0029","17.6276","0.0026","14.3952","0.0027","90","","93.396","0.016","90","","3314.8","1.1","296.1","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C31 H41 F6 P4 Rh -","- C31 H41 F6 P4 Rh -","- C124 H164 F24 P16 Rh4 -","4","1","","Bernard, Guy M.; Feindel, Kirk W.; Wasylishen, Roderick E.; Cameron, T. Stanley","Solid-state phosphorus-31 NMR spectroscopy of a multiple-spin system: an investigation of a rhodium‒triphosphine complex","Physical Chemistry Chemical Physics","2008","10","36","5552","5563","10.1039/b803596b","","","1.54178","CuKα","","","0.035","","","","0.1052","","","","","","1.019","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7202108","12.5217","0.0003","8.1036","0.0002","16.9859","0.0004","90","","90","","90","","1723.57","0.07","100","2","200","","","","","","","","","4","P b c a","-P 2ac 2ab","61","triaminoguanidinium dinitramide","triaminoguanidinium dinitramide","","- C H9 N9 O4 -","- C H9 N9 O4 -","- C8 H72 N72 O32 -","8","1","","Klapötke, Thomas M.; Stierstorfer, Jörg","Triaminoguanidinium dinitramide—calculations, synthesis and characterization of a promising energetic compound","Physical Chemistry Chemical Physics","2008","10","29","4340","4346","10.1039/b804504f","","","0.71073","MoKα","","0.0455","0.0306","","","0.0775","0.0891","","","","","","1.017","","","","has coordinates","301863","2025-08-22","13:06:28",""
"7202463","6.6966","0.0003","9.2281","0.0001","9.6691","0.0007","68.627","0.014","81.3","0.02","75.717","0.019","537.98","0.08","123.1","0.5","123.1","0.5","","","","","","","","4","P -1","-P 1","2","Dimethylethylenediammonium Dithiocyanate","","","- C6 H14 N4 S2 -","- C6 H14 N4 S2 -","- C12 H28 N8 S4 -","2","1","","Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley","The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?","Physical Chemistry Chemical Physics","2008","10","24","3569","3577","10.1039/b800108a","","","0.7107","MoKα","","0.06","0.03","","","","0.054","","","","","","1.1267","","","","has coordinates","301863","2025-08-22","13:06:28",""
"7202464","7.1297","0.0009","7.7609","0.0009","16.002","0.002","90","","101.346","0.006","90","","868.13","0.19","123.1","0.5","123.1","0.5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Ethylenediammonium Dithiocyante","","","- C4 H10 N4 S2 -","- C4 H10 N4 S2 -","- C16 H40 N16 S8 -","4","1","","Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley","The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?","Physical Chemistry Chemical Physics","2008","10","24","3569","3577","10.1039/b800108a","","","0.7107","MoKα","","0.054","0.029","","","","0.044","","","","","","1.1705","","","","has coordinates","301863","2025-08-22","13:06:28",""
"7202465","9.0787","0.0003","7.8491","0.0002","10.5697","0.0004","90","","98.575","0.002","90","","744.77","0.04","123.1","0.5","123.1","0.5","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Hexamethylethylenediammonium Dithiocyanate","","","- C10 H22 N4 S2 -","- C10 H22 N4 S2 -","- C20 H44 N8 S4 -","2","0.5","","Wolstenholme, David J.; Weigand, Jan J.; M. Cameron, Elinor; Cameron, T. Stanley","The progression of strong and weak hydrogen bonds in a series of ethylenediammonium dithiocyanate derivatives—a new bonding protocol for macromolecules?","Physical Chemistry Chemical Physics","2008","10","24","3569","3577","10.1039/b800108a","","","0.7107","MoKα","","0.069","0.03","","","","0.055","","","","","","1.5949","","","","has coordinates","301863","2025-08-22","13:06:28",""