Information card for entry 4317853

Structure parameters

• Formula: C21 H21 F6 N5 O11 S2 V
• Calculated formula: C21 H19 F6 N5 O11 S2 V
• SMILES: C(S(=O)(=O)[O-])(F)(F)F.[n]12[V]3([n]4c(c1cccc2c1[n]3c2c(cccc2)[nH]1)[nH]c1ccccc41)(=O)([OH2])[OH2].O.C(S(=O)(=O)[O-])(F)(F)F.O
• Title of publication: Mononuclear and Mixed-Valence Binuclear Oxovanadium Complexes with Benzimidazole-Derived Chelating Agents
• Authors of publication: Shyamali Ghosh; Kausik K. Nanda; Anthony W. Addison; Raymond J. Butcher
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2243 - 2249
• a: 31.271 ± 0.003 Å
• b: 12.9341 ± 0.0015 Å
• c: 14.6252 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5915.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.1035
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No