Information card for entry 2210239

Structure parameters

• Chemical name: butane-1,4-diammonium decavanadate(V) hexahydrate
• Formula: C12 H54 N6 O34 V10
• Calculated formula: C12 H54 N6 O34 V10
• SMILES: [NH3+]CCCC[NH3+].O=[V]1234O[V]567(=O)O[V]89%10(=O)O[V]%11(=O)(O1)(O5)[O]1379[V]357([O]2[V]29%12(O[V]%13%14%15(=O)O[V]%16%17([O]83)(=O)O[V](=O)(O5)(O%13)(O2)[O]7%12%15%17[V]1(O%11)([O]%10%16)(O%14)[O]49)=O)O6.C(CCC[NH3+])[NH3+].O.O.O.C(CCC[NH3+])[NH3+].O.O.O
• Title of publication: Butane-1,4-diammonium decavanadate(V) hexahydrate
• Authors of publication: Rakovský, Erik; Gyepes, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2108 - m2110
• a: 10.6504 ± 0.0004 Å
• b: 17.6351 ± 0.0004 Å
• c: 10.9644 ± 0.0004 Å
• α: 90°
• β: 92.0375 ± 0.0016°
• γ: 90°
• Cell volume: 2058.04 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes