Information card for entry 4086020

Structure parameters

• Formula: C53 H92 S2 Si4 Ti2
• Calculated formula: C53 H92 S2 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%15%16791%10[c]1([cH]5[cH]%11[c]57%12[c]9%131[cH]1[cH]%10[c]5([Si](C(C)C)(C(C)C)C(C)C)[Ti]523468%16791%10C%14(S5)S%15)[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: 15.0818 ± 0.0011 Å
• b: 21.0193 ± 0.0015 Å
• c: 46.066 ± 0.003 Å
• α: 78.989 ± 0.003°
• β: 84.856 ± 0.003°
• γ: 80.53 ± 0.003°
• Cell volume: 14113.5 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0906
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No