Information card for entry 1517136

Structure parameters

• Formula: C62 H50 N2 O4 Ti
• Calculated formula: C62 H50 N2 O4 Ti
• SMILES: [Ti]1234(Oc5c(c6c([N]3=Cc3c(O1)c(ccc3)C(C)(C)C)ccc1c6cccc1)c1c(cc5)cccc1)Oc1c(c3c([N]4=Cc4c(O2)c(ccc4)C(C)(C)C)ccc2c3cccc2)c2c(cc1)cccc2
• Title of publication: Synthesis, structure, and catalytic activity of titanium complexes with chiral biaryl Schiff-base ligands
• Authors of publication: Liang Chen; Ning Zhao; Qiuwen Wang; Guohua Hou; Haibin Song; Guofu Zi
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 402
• Pages of publication: 140 - 155
• a: 13.487 ± 0.0012 Å
• b: 18.25 ± 0.0016 Å
• c: 26.636 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6556.1 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No