Information card for entry 1517134

Structure parameters

• Formula: C65 H52 N2 O6 Ti
• Calculated formula: C65 H52 N2 O6 Ti
• SMILES: c12ccc3ccccc3c1c1c3ccccc3ccc1[N]1=Cc3ccccc3O[Ti]341([N](c1c(c5c(ccc6ccccc56)O3)c3ccccc3cc1)=Cc1ccccc1O4)O2.COCCOC.c1ccccc1C
• 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: 11.4507 ± 0.0009 Å
• b: 15.4651 ± 0.0013 Å
• c: 28.495 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5046.1 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No