Information card for entry 4501916

Structure parameters

• Formula: Ca2 H28 N2 O44 V10
• Calculated formula: Ca2 H28 N2 O44 V10
• SMILES: [NH4+].O=[V]1234O[V]567(=O)O[V]89([O]%10%1127[V]27%12([O]5[V]5%13%14(=O)O[V]%15%16%17(=O)O[V]%18%10([O]%10[V]%19(O%15)(=O)(O[V]([O]7%13%16%18%19)(O%12)(O%14)(=O)O%17)[O]2[V]%11%10(=O)(O3)O9)([O]65)O8)O1)(=O)O4.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.[NH4+].[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Crystallization of Calcium Vanadate Solids from Solution: A Metathetic Route
• Authors of publication: Parhi, Purnendu; Upreti, Shailesh; Ramanan, Arunachalam
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5078
• a: 9.705 ± 0.003 Å
• b: 10.231 ± 0.004 Å
• c: 10.549 ± 0.003 Å
• α: 90.036 ± 0.004°
• β: 102.739 ± 0.005°
• γ: 110.25 ± 0.004°
• Cell volume: 955.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No