Information card for entry 4348729

Structure parameters

• Formula: C42 H69 Cl Cu I N3 P3 Ti
• Calculated formula: C42 H69 Cl Cu I N3 P3 Ti
• SMILES: [Cu]12([Cl][Ti]3(N(c4cc(C)cc(C)c4)[P]2(C(C)C)C(C)C)(N(c2cc(C)cc(C)c2)[P]1(C(C)C)C(C)C)[P](N3c1cc(C)cc(C)c1)(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: 13.491 ± 0.0005 Å
• b: 11.0224 ± 0.0004 Å
• c: 16.4169 ± 0.0006 Å
• α: 90°
• β: 103.855 ± 0.0017°
• γ: 90°
• Cell volume: 2370.21 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No