Information card for entry 1517141

Structure parameters

• Formula: C87 H89 N3 O8 Ti2
• Calculated formula: C87 H89 N3 O8 Ti2
• SMILES: c12ccc3CCCCc3c1c1c3CCCCc3ccc1[N]1=Cc3ccccc3O[Ti]341([N](c1c(c5c(ccc6CCCCc56)O3)c3CCCCc3cc1)=Cc1ccccc1O4)O2.c12ccc3CCCCc3c1c1c3CCCCc3ccc1[N]1=Cc3ccccc3O[Ti]1(O2)(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: 13.2719 ± 0.0012 Å
• b: 18.6748 ± 0.0017 Å
• c: 15.4381 ± 0.0015 Å
• α: 90°
• β: 107.912 ± 0.002°
• γ: 90°
• Cell volume: 3640.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No