Information card for entry 2007649

Structure parameters

• Chemical name: [Bis((O, μ-O'methyllactato)-dioxovanadate(V))-bis(tetrabuthylammonium)] dihydrate]
• Formula: C40 H88 N2 O12 V2
• Calculated formula: C40 H88 N2 O12 V2
• SMILES: C1(=O)O[V]2(=O)(=O)[O](C1(C)C)[V]1(=O)(=O)OC(=O)C(C)(C)[O]21.[N+](CCCC)(CCCC)(CCCC)CCCC.O.[N+](CCCC)(CCCC)(CCCC)CCCC.O
• Title of publication: Bis(tetra-<i>n</i>-butylammonium) Bis[(methyllactato)dioxovanadate(V)] Dihydrate
• Authors of publication: Smatanová, Ivana; Marek, Jaromír; Švančárek, Peter; Schwendt, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1249 - 1251
• a: 9.378 ± 0.002 Å
• b: 20.241 ± 0.004 Å
• c: 12.848 ± 0.003 Å
• α: 90°
• β: 99.31 ± 0.03°
• γ: 90°
• Cell volume: 2406.7 ± 0.9 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.133
• Weighted residual factors for significantly intense reflections: 0.12
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No