Information card for entry 7009971

Structure parameters

• Formula: C107 H134 N4 O6 Ti2
• Calculated formula: C107 H134 N4 O6 Ti2
• SMILES: [Ti]12345([Ti]678(Oc9c(C=[N]7c7cccc(C)c7c7c([NH]8[C@H](c8c(O6)c(cc(c8)C(C)(C)C)C(C)(C)C)Cc6ccccc6)cccc7C)cc(cc9C(C)(C)C)C(C)(C)C)(O2)O3)Oc2c(C=[N]5c3c(c5c(C)cccc5[NH]4[C@H](c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)Cc1ccccc1)c(ccc3)C)cc(cc2C(C)(C)C)C(C)(C)C.CCCCC.[Ti]12345([Ti]678(Oc9c(C=[N]7c7cccc(C)c7c7c([NH]8[C@@H](c8c(O6)c(cc(c8)C(C)(C)C)C(C)(C)C)Cc6ccccc6)cccc7C)cc(cc9C(C)(C)C)C(C)(C)C)(O2)O3)Oc2c(C=[N]5c3c(c5c(C)cccc5[NH]4[C@@H](c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)Cc1ccccc1)c(ccc3)C)cc(cc2C(C)(C)C)C(C)(C)C.CCCCC
• 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: 14.27 ± 0.003 Å
• b: 16.917 ± 0.003 Å
• c: 22.645 ± 0.004 Å
• α: 89.215 ± 0.001°
• β: 86.814 ± 0.001°
• γ: 79.791 ± 0.001°
• Cell volume: 5371.7 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2064
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.3584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No