Crystallography Open Database

Result : There are 30 entries in the selection

You can download the COD numbers of the selection as a text file

You can download all files as a single ZIP archive

Searching journal of publication like 'The Journal of Physical Chemistry A'

COD ID: 1506807
CIF file Formula: - C8 H20 Cl Li O8 -
Comments: Henderson, Wesley A.; Brooks, Neil R.; Brennessel, William W.; Young, Victor G. LiClO4Electrolyte Solvate Structures The Journal of Physical Chemistry A 108(1) (2004) 225
Space group: C 1 2/c 1
Cell volume: 1384.5
Cell parameters: 13.147; 8.9501; 12.378; 90; 108.09; 90;  

COD ID: 1506808
CIF file Formula: - C12 H28 Cl Li O10 -
Comments: Henderson, Wesley A.; Brooks, Neil R.; Brennessel, William W.; Young, Victor G. LiClO4Electrolyte Solvate Structures The Journal of Physical Chemistry A 108(1) (2004) 225
Space group: P c c n
Cell volume: 5704.2
Cell parameters: 31.229; 12.075; 15.127; 90; 90; 90;  

COD ID: 1506814
CIF file Formula: - C3 H5 Cl2 N O -
Comments: 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 108(1) (2004) 185
Space group: P n m a
Cell volume: 609.47
Cell parameters: 9.4889; 8.3221; 7.718; 90; 90; 90;  

COD ID: 1506827
CIF file Formula: - C9 H10 N O3 -
Comments: 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 108(24) (2004) 5258
Space group: P 1 21/c 1
Cell volume: 878.4
Cell parameters: 8.8436; 5.3476; 18.839; 90; 99.62; 90;  

COD ID: 1506833
CIF file Formula: - C8 H8 N2 O10 -
Comments: 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 108(43) (2004) 9406
Space group: P -1
Cell volume: 268.72
Cell parameters: 5.4385; 6.3885; 8.6809; 98.381; 107.406; 105.573;  

COD ID: 1506834
CIF file Formula: - C8 H8 N2 O10 -
Comments: 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 108(43) (2004) 9406
Space group: P -1
Cell volume: 271.57
Cell parameters: 5.4606; 6.4133; 8.7164; 98.962; 107.408; 105.348;  

COD ID: 1506835
CIF file Formula: - C8 H8 N2 O10 -
Comments: 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 108(43) (2004) 9406
Space group: P -1
Cell volume: 267.48
Cell parameters: 5.4361; 6.3699; 8.6672; 97.911; 107.546; 105.718;  

COD ID: 1506836
CIF file Formula: - C8 H8 N2 O10 -
Comments: 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 108(43) (2004) 9406
Space group: P -1
Cell volume: 275.44
Cell parameters: 5.495; 6.441; 8.767; 99.393; 107.565; 105.174;  

COD ID: 1506837
CIF file Formula: - C6 H8 N2 O6 -
Comments: 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 108(43) (2004) 9406
Space group: C 1 2/c 1
Cell volume: 808
Cell parameters: 5.347; 13.0286; 11.7443; 90; 99.036; 90;  

COD ID: 1506838
CIF file Formula: - C7 H8 N2 O8 -
Comments: 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 108(43) (2004) 9406
Space group: P -1
Cell volume: 473.02
Cell parameters: 5.283; 6.6497; 13.8423; 93.064; 90.513; 103.009;  

COD ID: 1507225
CIF file Formula: - C15 H10 O -
Comments: Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E. Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol The Journal of Physical Chemistry A 107(50) (2003) 11201
Space group: C 1 2/c 1
Cell volume: 4443.1
Cell parameters: 28.0503; 8.5232; 22.6161; 90; 124.742; 90;  

COD ID: 1507226
CIF file Formula: - C15 H10 O -
Comments: Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E. Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol The Journal of Physical Chemistry A 107(50) (2003) 11201
Space group: C 1 2/c 1
Cell volume: 4443.1
Cell parameters: 28.0503; 8.5232; 22.6161; 90; 124.742; 90;  

COD ID: 1507227
CIF file Formula: - C15 H10 O -
Comments: Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E. Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol The Journal of Physical Chemistry A 107(50) (2003) 11201
Space group: C 1 2/c 1
Cell volume: 4443.1
Cell parameters: 28.0503; 8.5232; 22.6161; 90; 124.742; 90;  

COD ID: 1507228
CIF file Formula: - C15 H10 O -
Comments: Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E. Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol The Journal of Physical Chemistry A 107(50) (2003) 11201
Space group: C 1 2/c 1
Cell volume: 4443.1
Cell parameters: 28.0503; 8.5232; 22.6161; 90; 124.742; 90;  

COD ID: 1507419
CIF file Formula: - C123.3 H53.3 Cl0.9 Co N5 Sc3 -
Comments: Campanera, Josep M.; Bo, Carles; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M. Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3) The Journal of Physical Chemistry A 106(51) (2002) 12356
Space group: C 1 2/m 1
Cell volume: 7316.3
Cell parameters: 25.124; 14.94; 19.533; 90; 93.72; 90;  

COD ID: 1507420
CIF file Formula: - C8 H14 F6 N2 O8 S2 Sr -
Comments: Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E. Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers The Journal of Physical Chemistry A 106(41) (2002) 9612
Space group: I b a m
Cell volume: 1928.6
Cell parameters: 11.68; 20.5299; 8.0429; 90; 90; 90;  

COD ID: 1507421
CIF file Formula: - C8 H14 F6 N2 O8 S2 Sr -
Comments: Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E. Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers The Journal of Physical Chemistry A 106(41) (2002) 9612
Space group: I b a m
Cell volume: 1986.3
Cell parameters: 11.751; 20.78; 8.1345; 90; 90; 90;  

COD ID: 1507422
CIF file Formula: - C6 H12 F6 O8 S4 Sr -
Comments: Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E. Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers The Journal of Physical Chemistry A 106(41) (2002) 9612
Space group: I 1 2/a 1
Cell volume: 1793
Cell parameters: 8.4221; 11.5766; 18.42; 90; 93.263; 90;  

COD ID: 1511825
CIF file Formula: - C8 H3.3333 N6 O2.6667 -
Comments: Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity The Journal of Physical Chemistry A 117(17) (2013) 3614
Space group: P 1 21/c 1
Cell volume: 2709.57
Cell parameters: 5.59928; 24.2233; 19.9883; 90; 91.9071; 90;  

COD ID: 1511826
CIF file Formula: - C26 H25 N9 O2 -
Comments: Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity The Journal of Physical Chemistry A 117(17) (2013) 3614
Space group: P n a 21
Cell volume: 2431.61
Cell parameters: 12.4315; 25.1447; 7.779; 90; 90; 90;  

COD ID: 1511827
CIF file Formula: - C23 H26 N9 O2 -
Comments: Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity The Journal of Physical Chemistry A 117(17) (2013) 3614
Space group: P -1
Cell volume: 1111.8
Cell parameters: 7.098; 8.88601; 17.7107; 91.29; 94.207; 93.309;  

COD ID: 1511828
CIF file Formula: - C11 H4 N6 O2 S2 -
Comments: Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity The Journal of Physical Chemistry A 117(17) (2013) 3614
Space group: P 1 21/c 1
Cell volume: 1230.81
Cell parameters: 12.4709; 6.73238; 15.9897; 90; 113.534; 90;  

COD ID: 1511829
CIF file Formula: - C24 H37 N7 O2 -
Comments: Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity The Journal of Physical Chemistry A 117(17) (2013) 3614
Space group: C 1 2/m 1
Cell volume: 2541.75
Cell parameters: 19.5748; 12.6306; 10.3215; 90; 95.1121; 90;  

COD ID: 1512139
CIF file Formula: - C84 H96 Cl16 Cu4 N24 O52 -
Comments: Mitra, Monojit; Manna, Prankrishna; Das, Amrita; Seth, Saikat Kumar; Helliwell, Madeleine; Bauzá, Antonio; Choudhury, Somnath Ray; Frontera, Antonio; Mukhopadhyay, Subrata On the Importance of Unprecedented Lone Pair‒Salt Bridge Interactions in Cu(II)‒Malonate‒2-Amino-5-Chloropyridine‒Perchlorate Ternary System The Journal of Physical Chemistry A 117(28) (2013) 5802
Space group: P -1
Cell volume: 5917
Cell parameters: 17.687; 19.45; 20.114; 99.442; 100.995; 115.031;  

COD ID: 1562050
CIF file Formula: - C86 H114 B4 Co2 F8 Fe2 N36 O6 -
Comments: Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes The Journal of Physical Chemistry A (2021)
Space group: P -1
Cell volume: 2616.3
Cell parameters: 14.3083; 14.8135; 15.9556; 62.691; 66.812; 63.731;  

COD ID: 1562051
CIF file Formula: - C86 H98 B4 Co2 F8 Fe2 N36 O6 -
Comments: Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes The Journal of Physical Chemistry A (2021)
Space group: P -1
Cell volume: 2857.34
Cell parameters: 13.2668; 13.3671; 16.934; 75.022; 80.773; 84.036;  

COD ID: 1562052
CIF file Formula: - C86 H98 B4 Co2 F8 Fe2 N36 O6 -
Comments: Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes The Journal of Physical Chemistry A (2021)
Space group: P -1
Cell volume: 3009.7
Cell parameters: 13.476; 13.4982; 17.3464; 75.871; 80.2; 84.287;  

COD ID: 1562053
CIF file Formula: - C78 H98 B4 Co2 F8 Fe2 N36 O6 -
Comments: Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes The Journal of Physical Chemistry A (2021)
Space group: P -1
Cell volume: 2598.4
Cell parameters: 13.2612; 13.2975; 15.778; 88.404; 70.475; 82.323;  

COD ID: 1562054
CIF file Formula: - C78 H98 B4 Co2 F8 Fe2 N36 O6 -
Comments: Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes The Journal of Physical Chemistry A (2021)
Space group: P -1
Cell volume: 2504.9
Cell parameters: 13.1307; 13.1529; 15.5247; 88.755; 70.514; 82.435;  

COD ID: 1562055
CIF file Formula: - C86 H114 B4 Co2 F8 Fe2 N36 O6 -
Comments: Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes The Journal of Physical Chemistry A (2021)
Space group: P -1
Cell volume: 2561.82
Cell parameters: 14.1373; 14.8381; 15.844; 62.517; 88.485; 63.206;  


Back to the search form
Your own data is not in the COD? Deposit it, thanks!
Top of the page
All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License . Users of the data should acknowledge the original authors of the structural data.