Information card for entry 4072466

Structure parameters

• Formula: C38 H68 N4 Ti
• Calculated formula: C38 H68 N4 Ti
• SMILES: [Ti]1(N=C(C(C)(C)C)C(C)(C)C)(N=C(C(C)(C)C)C(C)(C)C)([N](c2c(cc(C)cc2C)C)=C1C)N=C(C(C)(C)C)C(C)(C)C
• Title of publication: Alkylation, Cation Formation, and Insertion Reactions in Titanium Tris(ketimide) Complexes
• Authors of publication: Ferreira, M. João; Matos, Inês; Ascenso, José R.; Duarte, M. Teresa; Marques, M. Mercês; Wilson, Claire; Martins, Ana M.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 119
• a: 11.7679 ± 0.001 Å
• b: 19.8939 ± 0.0018 Å
• c: 17.5605 ± 0.0016 Å
• α: 90°
• β: 99.372 ± 0.007°
• γ: 90°
• Cell volume: 4056.2 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No