Information card for entry 4312625

Structure parameters

• Formula: C45 H67 N3 O Ti
• Calculated formula: C45 H67 N3 O Ti
• SMILES: [Ti]1(N(C(=CC(=C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)[O](CC)CC
• 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: 9.7831 ± 0.0009 Å
• b: 10.1479 ± 0.0009 Å
• c: 21.7959 ± 0.0019 Å
• α: 79.492 ± 0.002°
• β: 87.819 ± 0.002°
• γ: 80.713 ± 0.002°
• Cell volume: 2099.6 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No