Information card for entry 2208073

Structure parameters

• Chemical name: Bis(trimethylenediammonium) hexaaquacopper(II) decavanadate hepatahydrate
• Formula: C6 H50 Cu N4 O41 V10
• Calculated formula: C6 H50 Cu N4 O41 V10
• SMILES: C(CC[NH3+])[NH3+].[V]123(=O)O[V]456([O]7[V]89%10(=O)O[V]%11%12%13(=O)[O]%14%159[V]9%16%17(O[V](O8)(=O)(O%12)O[V]8%15(=O)([O]%16[V]%12%15(=O)(O1)[O]49([V]7%14(O2)(O%11)[O]8%12)[V](=O)(O%17)(O3)(O%15)O6)O%13)[O]5%10)=O.[Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(CC[NH3+])[NH3+].O.O.O.O.O.O.O
• Title of publication: Bis(trimethylenediammonium) hexaaquacopper(II) decavanadate heptahydrate
• Authors of publication: Zhao, Qi-Hua; Du, Lin; Fang, Rui-Bing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m360 - m362
• a: 10.351 ± 0.002 Å
• b: 11.125 ± 0.002 Å
• c: 18.536 ± 0.004 Å
• α: 92.62 ± 0.03°
• β: 103.14 ± 0.03°
• γ: 100.17 ± 0.03°
• Cell volume: 2037.7 ± 0.8 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes