Information card for entry 4086022

Structure parameters

• Common name: Compound_13
• Formula: C52 H92 S2 Si4 Ti2
• Calculated formula: C52 H92 S2 Si4 Ti2
• Title of publication: The Reductive Activation of CO2 Across a Ti=Ti Double Bond: Synthetic, Structural, and Mechanistic Studies.
• Authors of publication: Kilpatrick, Alexander F. R.; Green, Jennifer C.; Cloke, F Geoffrey N
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 4816 - 4829
• a: 15.714 ± 0.002 Å
• b: 15.714 ± 0.002 Å
• c: 24.66 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6089.3 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 133
• Hermann-Mauguin space group symbol: P 42/n b c
• Hall space group symbol: -P 4ac 2b
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No