Information card for entry 4316507

Structure parameters

• Formula: C39 H56 B Br3 O3 Ti3
• Calculated formula: C32 H48 B Br3 O3 Ti3
• SMILES: C12(C)B(O[Ti]3456([c]7([c]4([c]5([c]6([c]37C)C)C)C)C)(Br)Br)O[Ti]34562([c]2([c]4([c]5([c]6([c]32C)C)C)C)C)O[Ti]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)Br
• 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: 9.4243 ± 0.001 Å
• b: 12.203 ± 0.0015 Å
• c: 19.523 ± 0.002 Å
• α: 80.419 ± 0.009°
• β: 86.752 ± 0.008°
• γ: 72.168 ± 0.01°
• Cell volume: 2107.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1927
• Residual factor for significantly intense reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.3145
• Weighted residual factors for all reflections included in the refinement: 0.3717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No