Information card for entry 1517139

Structure parameters

• Formula: C81 H58 N6 O4 Ti
• Calculated formula: C81 H58 N6 O4 Ti
• SMILES: [Ti]12(Oc3c(c4c(cc3)cccc4)c3c([N]1=Cc1[n]2cccc1)ccc1c3cccc1)(Oc1c(c2c(cc1)cccc2)c1c(/N=C/c2ncccc2)ccc2c1cccc2)(Oc1c(c2c(cc1)cccc2)c1c(/N=C/c2ncccc2)ccc2c1cccc2)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: 14.426 ± 0.004 Å
• b: 17.398 ± 0.004 Å
• c: 34.21 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8586 ± 4 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: 0.0983
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No