Information card for entry 4310036

Structure parameters

• Formula: C38 H48 N4 O2 Ti
• Calculated formula: C38 H48 N4 O2 Ti
• SMILES: [Ti]12(OC(=[N]1c1c(cccc1C)C)c1ccccc1)(OC(=[N]2c1c(cccc1C)C)c1ccccc1)(N(CC)CC)N(CC)CC
• Title of publication: Structure, Bonding, and Reactivity of Ti and Zr Amidate Complexes: DFT and X-Ray Crystallographic Studies
• Authors of publication: Robert K. Thomson; Federico E. Zahariev; Zhe Zhang; Brian O. Patrick; Yan Alexander Wang; Laurel L. Schafer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8680 - 8689
• a: 18.407 ± 0.001 Å
• b: 9.8394 ± 0.0005 Å
• c: 21.126 ± 0.001 Å
• α: 90°
• β: 114.821 ± 0.002°
• γ: 90°
• Cell volume: 3472.8 ± 0.3 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections: 1.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No