Information card for entry 4335741

Structure parameters

• Formula: C72 H118 Cl2 N4 O6 Ti2
• Calculated formula: C72 H118 Cl2 N4 O6 Ti2
• Title of publication: Toward the Understanding of Radical Reactions: Experimental and Computational Studies of Titanium(III) Diamine Bis(phenolate) Complexes
• Authors of publication: Sónia Barroso; Filipe Madeira; Maria José Calhorda; M. João Ferreira; M. Teresa Duarte; Ana M. Martins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9427 - 9439
• a: 35.585 ± 0.004 Å
• b: 16.471 ± 0.002 Å
• c: 26.387 ± 0.003 Å
• α: 90°
• β: 107.758 ± 0.006°
• γ: 90°
• Cell volume: 14729 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No