Information card for entry 4312626

Structure parameters

• Formula: C47 H67 F3 N4 O3 S Ti
• Calculated formula: C47 H67 F3 N4 O3 S Ti
• SMILES: [Ti]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)(C#[N]C(C)(C)C)OS(=O)(=O)C(F)(F)F
• Title of publication: Reactivity at the β-Diketiminate Ligand Nacnac- on Titanium(IV) (Nacnac- = [Ar]NC(CH3)CHC(CH3)N[Ar], Ar = 2,6-[CH(CH3)2]2C6H3). Diimine-alkoxo and Bis-anilido Ligands Stemming from the Nacnac- Skeleton
• Authors of publication: Falguni Basuli; John C. Huffman; Daniel J. Mindiola
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8003 - 8010
• a: 18.9125 ± 0.0015 Å
• b: 20.0232 ± 0.0016 Å
• c: 12.5736 ± 0.001 Å
• α: 90°
• β: 98.115 ± 0.002°
• γ: 90°
• Cell volume: 4713.8 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No