Information card for entry 4086019

Structure parameters

• Formula: C53 H91 S2 Si4 Ti2
• Calculated formula: C53 H91 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]179[cH]%10[cH]%17[c]%18([c]51([cH]%11[cH]%12[c]%137[Si](C(C)C)(C(C)C)C(C)C)[Ti]123468%169%10%17%18[C]%14(=[S]1)=[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: 14.1432 ± 0.0008 Å
• b: 14.1716 ± 0.0007 Å
• c: 18.387 ± 0.0009 Å
• α: 88.928 ± 0.004°
• β: 69.27 ± 0.005°
• γ: 65.223 ± 0.005°
• Cell volume: 3092.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173.15 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: 0.0959
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No