Information card for entry 7009970

Structure parameters

• Formula: C58 H68 N2 O2 Ti
• Calculated formula: C58 H68 N2 O2 Ti
• SMILES: [Ti]123(Oc4c(cc(cc4C=[N]2c2cccc(c2c2c(cccc2N3C(c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)Cc1ccccc1)C)C)C(C)(C)C)C(C)(C)C)Cc1ccccc1
• Title of publication: Chiral N2O2 Schiff-base complexes of titanium with a biaryl backbone: highly diastereoselective migratory insertion of alkyl at imine
• Authors of publication: Woodman, Paul R.; Alcock, Nathaniel W.; Munslow, Ian J.; Sanders, Christopher J.; Scott, Peter
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3340
• a: 19.7558 ± 0.001 Å
• b: 10.2159 ± 0.0005 Å
• c: 26.3957 ± 0.0013 Å
• α: 90°
• β: 99.685 ± 0.001°
• γ: 90°
• Cell volume: 5251.3 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1729
• Residual factor for significantly intense reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.2521
• Weighted residual factors for all reflections included in the refinement: 0.296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No