Information card for entry 4304717

Structure parameters

• Formula: C56 H76 K2 N4 O4 V2
• Calculated formula: C56 H76 K2 N4 O4 V2
• SMILES: c1ccc2C(C)([C]34=[CH]5[CH]6[V]789%10%115[V]5%12%13%143(n12)([CH]4=[C]%12([CH]=6)C(C)(C)c1n%13ccc1)[CH]1=[CH]5[C]%10(=[CH]7[C]%11(=[CH]1%14)C(c1cccn81)(C)C)C(C)(C)c1n9ccc1)C.[K]([O]1CCCC1)[O]1CCCC1.[K]([O]1CCCC1)[O]1CCCC1
• Title of publication: Low-Valent Vanadium Complexes of a Pyrrolide-Based Ligand. Electronic Structure of a Dimeric V(I) Complex with a Short and Weak Metal-Metal Bond
• Authors of publication: Sougandi Ilango; Balamurugan Vidjayacoumar; Sandro Gambarotta; Serge I. Gorelsky
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3265 - 3273
• a: 10.777 ± 0.004 Å
• b: 10.249 ± 0.004 Å
• c: 23.712 ± 0.01 Å
• α: 90°
• β: 90.844 ± 0.007°
• γ: 90°
• Cell volume: 2618.8 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No