Information card for entry 4086021

Structure parameters

• Formula: C52 H92 S Si4 Ti2
• Calculated formula: C52 H92 S 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]%13([cH]%12[cH]%11[c]%1057[c]5([cH]7[cH]1[Ti]23468%159%1057S%14)[Si](C(C)C)(C(C)C)C(C)C)[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: 11.283 ± 0.002 Å
• b: 12.867 ± 0.003 Å
• c: 21.651 ± 0.004 Å
• α: 99.66 ± 0.03°
• β: 91.04 ± 0.03°
• γ: 115.71 ± 0.03°
• Cell volume: 2777.2 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.0588
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No