Information card for entry 4348725

Structure parameters

• Formula: C42 H69 N3 P3 Ti
• Calculated formula: C42 H69 N3 P3 Ti
• SMILES: [Ti]123([P](N1c1cc(C)cc(C)c1)(C(C)C)C(C)C)([P](N2c1cc(C)cc(C)c1)(C(C)C)C(C)C)[P](N3c1cc(C)cc(C)c1)(C(C)C)C(C)C
• 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: 11.64 ± 0.0007 Å
• b: 14.8686 ± 0.0008 Å
• c: 25.7249 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4452.2 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0426
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No