Information card for entry 4348733

Structure parameters

• Formula: C42 H69 I N3 Ni P3 V
• Calculated formula: C42 H69 I N3 Ni P3 V
• SMILES: [Ni]12([V](N(c3cc(C)cc(C)c3)[P]1(C(C)C)C(C)C)(N(c1cc(C)cc(C)c1)[P]2(C(C)C)C(C)C)N(c1cc(C)cc(C)c1)[P](C(C)C)C(C)C)I
• Title of publication: Exploring Trends in Metal-Metal Bonding, Spectroscopic Properties, and Conformational Flexibility in a Series of Heterobimetallic Ti/M and V/M Complexes (M = Fe, Co, Ni, and Cu).
• Authors of publication: Wu, Bing; Wilding, Matthew J. T.; Kuppuswamy, Subramaniam; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 23
• Pages of publication: 12137 - 12148
• a: 15.7971 ± 0.0006 Å
• b: 14.374 ± 0.0006 Å
• c: 40.4208 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9178.3 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0464
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No