Information card for entry 4086018

Structure parameters

• Formula: C53 H93 O Si4 Ti2
• Calculated formula: C53 H93 O Si4 Ti2
• SMILES: [c]12([cH]3[cH]4[c]567[c]891[cH]1[cH]%10[c]5([Si](C(C)C)(C(C)C)C(C)C)[Ti]5%11%12%13%14%15791%10[c]179[c]%105([c]5([cH]%16[cH]1[Ti]123468%149%105%16C%15=[O]1)[Si](C(C)C)(C(C)C)C(C)C)[cH]%11[cH]%12[c]%137[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C
• 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: 23.4629 ± 0.0016 Å
• b: 11.6983 ± 0.0008 Å
• c: 39.655 ± 0.003 Å
• α: 90°
• β: 92.283 ± 0.002°
• γ: 90°
• Cell volume: 10875.7 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No