Information card for entry 2016133

Structure parameters

• Common name: 1-H-nicotinamidium(1+) decavanadate(V) dihydrate
• Chemical name: Hexakis[3-(aminocarbonyl)pyridinium] decavanadate(V) dihydrate
• Formula: C36 H46 N12 O36 V10
• Calculated formula: C36 H46 N12 O36 V10
• SMILES: O=[V]1234O[V]5678[O]9%10%11%12[V]%13%14%15%16[O]%17%1825[V]25(O1)(O[V]%17(=O)(O[V]1%18(O3)(=O)[O]6[V]39(=O)(O[V]6%12(=O)(O[V]%11(O[V]%10(=O)(O6)(O3)O7)(=O)([O]%142)[O]85)O%13)[O]%161)(O4)O%15)=O.c1(ccc[nH+]c1)C(=O)N.c1(c[nH+]ccc1)C(=O)N.c1(c[nH+]ccc1)C(=O)N.O.c1(ccc[nH+]c1)C(=O)N.c1(ccc[nH+]c1)C(=O)N.c1(ccc[nH+]c1)C(=O)N.O
• Title of publication: Hexakis[3-(aminocarbonyl)pyridinium] decavanadate(V) dihydrate
• Authors of publication: Pacigová, Silvia; Rakovský, Erik; Sivák, Michal; Žák, Zdirad
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m419 - m422
• a: 25.806 ± 0.009 Å
• b: 9.546 ± 0.0013 Å
• c: 23.577 ± 0.01 Å
• α: 90°
• β: 106.6 ± 0.04°
• γ: 90°
• Cell volume: 5566 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes