Information card for entry 7010332

Structure parameters

• Common name: Tris(tetra-n-propylammonium) trihydrogendecavanadate monohydrate
• Formula: C36 H88 N3 O28.5 V10
• Calculated formula: C36 H84 N3 O28.5 V10
• SMILES: [V]1234(=O)O[V]5678O[V]9%10%11(=O)O[V]%12%13%14(=O)O[V]%15%16%17%18O[V]%19%20(=O)(O1)O[V]1%21(=O)(O2)[O]5[V](=O)(O9)(O%12)([O]%151)[O]8%11%14%18[V]1(=O)([O]6[V](=O)(O3)([O]%161)(O%19)[O]47%17%20%21)(O%10)O%13.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.O
• Title of publication: Hydrogen-bonded aggregates of protonated decavanadate anions in their tetraalkylammonium salts † ‡
• Authors of publication: Nakamura, Setsuko; Ozeki, Tomoji
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 472
• a: 27.994 ± 0.004 Å
• b: 24.643 ± 0.004 Å
• c: 17.9049 ± 0.0015 Å
• α: 90°
• β: 95.448 ± 0.009°
• γ: 90°
• Cell volume: 12296 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1797
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No