Information card for entry 4332435

Structure parameters

• Formula: C30 H44 N2 O6 V
• Calculated formula: C30 H44 N2 O6 V
• SMILES: [V]123(Oc4c(O1)cccc4)(Oc1c(O2)cccc1)Oc1c(O3)cccc1.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Charge Distribution in Chromium and Vanadium Catecholato Complexes: X-ray Absorption Spectroscopic and Computational Studies
• Authors of publication: Milsmann, Carsten; Levina, Aviva; Harris, Hugh H.; Foran, Garry J.; Turner, Peter; Lay, Peter A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 4743 - 4754
• a: 9.545 ± 0.003 Å
• b: 10.663 ± 0.003 Å
• c: 29.819 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3034.9 ± 1.6 ų
• Cell temperature: 25 ± 2 K
• Ambient diffraction temperature: 25 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No