Information card for entry 1515587

Structure parameters

• Formula: C40 H63 N3 O3 Si Ti
• Calculated formula: C40 H63 N3 O3 Si Ti
• SMILES: [Ti](OC(=O)O[Si](C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N(c1cc(cc(c1)C)C)C(C)(C)C
• Title of publication: Binding, release, and functionalization of CO2 at a nucleophilic oxo anion complex of titanium
• Authors of publication: Silvia, Jared S.; Cummins, Christopher C.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1474
• a: 19.9166 ± 0.0018 Å
• b: 19.1716 ± 0.0018 Å
• c: 21.779 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8315.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No