Information card for entry 4317414

Structure parameters

• Formula: C9 H50 N3 Na O42 S2 V6
• Calculated formula: C9 H24 N3 Na O42 S2 V6
• SMILES: C1(=[O][V]23(=O)O[V]45([O]=S6(=O)[O]7[V]8(=O)([O]=C(CC[NH3+])O[V]97(=O)(O8)O[V]78([O]6[V]([OH]4)(O5)(=O)([O]=C(CC[NH3+])O7)O8)(=O)[OH]9)(O2)[OH]3)(=O)O1)CC[NH3+].[O-]S(=O)(=O)[O-].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: New Crown-Shaped Polyoxovanadium(V) Cluster Cation with a μ6-Sulfato Anion and Zwitterionic μ-(β-Alanine): Crystal Structure of [V6O12(OH)3(O2CCH2CH2NH3)3(SO4)][Na][SO4].13H2O
• Authors of publication: Chew Hee Ng; Chai Wei Lim; Siang Guan Teoh; Hoong-Kun Fun; Anwar Usman; Seik Weng Ng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2 - 3
• a: 9.5192 ± 0.0004 Å
• b: 20.1185 ± 0.0009 Å
• c: 22.6174 ± 0.0009 Å
• α: 90°
• β: 97.011 ± 0.001°
• γ: 90°
• Cell volume: 4299.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No