Information card for entry 4316502

Structure parameters

• Formula: C38 H63 Al O3 Ti3
• Calculated formula: C38 H63 Al O3 Ti3
• SMILES: C12(C)[Ti]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)O[Ti]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)O[Ti]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[O]7[Al](CC)(CC)CC
• Title of publication: Incorporation of Boron, Aluminum, and Gallium Derivatives into [{Ti(η5-C5Me5)(μ-O)}3(μ3-CR)] (R = H, Me)
• Authors of publication: Alberto Hernán-Gómez; Avelino Martín; Miguel Mena; Cristina Santamaría
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8401 - 8410
• a: 10.804 ± 0.003 Å
• b: 18.837 ± 0.009 Å
• c: 19.881 ± 0.013 Å
• α: 90°
• β: 91.27 ± 0.02°
• γ: 90°
• Cell volume: 4045 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1452
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No