Information card for entry 4301459

Structure parameters

• Formula: C32 H74 Cl N6 Na O24 V6
• Calculated formula: C32 H74 Cl N6 Na O24 V6
• SMILES: [Na]12345[O]67[V]89%10(=O)[N](CC7)(CC[O]8[V]78%11(=O)[O]%124[V]4%13(=O)([O]%143[V]3%15(=O)([O]%162[V]2%17(=O)([O]%181[V]16(=O)([N](CC%18)(CC[O]91)C)[O]%17CC[N]2(CC%16)C)[O]%15CC[N]3(CC%14)C)[O]%13CC[N]4(CC%12)C)[O]%11CC[N]7(CC[O]5%108)C)C.Cl(=O)(=O)(=O)[O-].OC.OC
• Title of publication: A Magneto-Structural Study of a Hexanuclear (VIV=O)6-Complex and a Tetranuclear Mixed-Valent [VIII2VIV2] Species
• Authors of publication: Biplab Biswas; Thomas Weyhermüller; Eckhard Bill; Phalguni Chaudhuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1524 - 1532
• a: 13.5049 ± 0.0012 Å
• b: 23.205 ± 0.002 Å
• c: 33.414 ± 0.003 Å
• α: 90°
• β: 91.623 ± 0.006°
• γ: 90°
• Cell volume: 10467.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No