Information card for entry 7112044

Structure parameters

• Common name: Complex 3
• Formula: C54 H92 O2 Si4 Ti2
• Calculated formula: C54 H92 O2 Si4 Ti2
• Title of publication: Reductive deoxygenation of CO2 by a bimetallic titanium bis(pentalene) complex
• Authors of publication: Alexander F. R. Kilpatrick; F. Geoffrey N. Cloke
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2769
• a: 12.894 ± 0.003 Å
• b: 22.342 ± 0.005 Å
• c: 19.113 ± 0.004 Å
• α: 90°
• β: 92.18 ± 0.03°
• γ: 90°
• Cell volume: 5502 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1018
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No