Information card for entry 7024960

Structure parameters

• Formula: C56 H56 N4 O4 S2 Ti
• Calculated formula: C56 H56 N4 O4 S2 Ti
• SMILES: [Ti]12([O]=S(=O)(N1c1c(c3c(cc1)cccc3)c1c(N2S(=O)(=O)c2ccc(cc2)C)ccc2c1cccc2)c1ccc(cc1)C)(N(C)C)N(C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Synthesis and characterization of group 4 metal amides with new C2-symmetric binaphthyldiamine-based ligands and their use as catalysts for asymmetric hydroamination/cyclization.
• Authors of publication: Zi, Guofu; Zhang, Furen; Xiang, Li; Chen, Yue; Fang, Weihai; Song, Haibin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 17
• Pages of publication: 4048 - 4061
• a: 10.8873 ± 0.0005 Å
• b: 18.6323 ± 0.0007 Å
• c: 24.8231 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5035.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No