Information card for entry 1517135

Structure parameters

• Formula: C37 H39 N O4 Ti
• Calculated formula: C37 H39 N O4 Ti
• SMILES: [Ti]12(Oc3c(c4c(cc3)cccc4)c3c([N]2=Cc2c(O1)c(ccc2)C(C)(C)C)ccc1c3cccc1)(OC(C)C)OC(C)C
• 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: 11.732 ± 0.003 Å
• b: 20.372 ± 0.005 Å
• c: 13.555 ± 0.003 Å
• α: 90°
• β: 95.244 ± 0.003°
• γ: 90°
• Cell volume: 3226.1 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No