Information card for entry 4316503

Structure parameters

• Formula: C50 H63 Al O3 Ti3
• Calculated formula: C50 H63 Al O3 Ti3
• SMILES: C12(C)[Ti]34567([c]%10([c]6([c]5([c]4([c]3%10C)C)C)C)C)O[Ti]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)[O]([Al](c1ccccc1)(c1ccccc1)c1ccccc1)[Ti]13452([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)O7
• 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: 11.226 ± 0.0013 Å
• b: 12.2798 ± 0.0016 Å
• c: 18.9594 ± 0.0019 Å
• α: 88.081 ± 0.008°
• β: 82.782 ± 0.008°
• γ: 63.856 ± 0.008°
• Cell volume: 2326.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No