Information card for entry 1514748

Structure parameters

• Formula: C160 H178 Cd3 N14 O27 Ti4
• Calculated formula: C159.99 H171.99 Cd3 N14.01 O27 Ti4
• Title of publication: A chiral porous metallosalan-organic framework containing titanium-oxo clusters for enantioselective catalytic sulfoxidation
• Authors of publication: Xuan, Weimin; Ye, Chengcheng; Zhang, Mengni; Chen, Zhijie; Cui, Yong
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3154
• a: 32.0273 ± 0.0003 Å
• b: 32.0273 ± 0.0003 Å
• c: 29.1427 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25888.2 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 177
• Hermann-Mauguin space group symbol: P 6 2 2
• Hall space group symbol: P 6 2
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No