Information card for entry 7001270

Structure parameters

• Formula: C36 H45 Cl3 N6 O18 V2
• Calculated formula: C36 H45 Cl3 N6 O18 V2
• SMILES: [V]123([O]4[V]56(=O)([OH2])[N](Cc7c4c(cc(c7)C(C)(C)C)C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)(Cc1[n]5cccc1)Cc1[n]6cccc1)(=O)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Air oxidation of divanadium(IV) complexes
• Authors of publication: Kirk Egdal, Rune; Bond, Andrew D.; McKenzie, Christine J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 19
• Pages of publication: 3833 - 3839
• a: 10.8133 ± 0.0006 Å
• b: 22.2245 ± 0.0011 Å
• c: 18.1295 ± 0.0009 Å
• α: 90°
• β: 93.608 ± 0.002°
• γ: 90°
• Cell volume: 4348.2 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No