Information card for entry 1517137

Structure parameters

• Formula: C41 H55 N O4 Ti
• Calculated formula: C41 H55 N O4 Ti
• SMILES: [Ti]12(Oc3c(c4c([N]2=Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)ccc1c4CCCC1)c1c(cc3)CCCC1)(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: 10.021 ± 0.002 Å
• b: 10.7958 ± 0.0016 Å
• c: 34.202 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3700.1 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No