Information card for entry 7001272

Structure parameters

• Formula: C38 H51 Cl2 N6 O16 V2
• Calculated formula: C38 H51 Cl2 N6 O16 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)=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.OCC
• 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: 10.74 ± 0.003 Å
• b: 11.952 ± 0.003 Å
• c: 17.766 ± 0.004 Å
• α: 91.023 ± 0.005°
• β: 99.366 ± 0.005°
• γ: 101.768 ± 0.005°
• Cell volume: 2199.7 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.8974 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No