Information card for entry 1515586

Structure parameters

• Formula: C45 H62 Li N3 O3 Ti
• Calculated formula: C44.92 H61.92 Li N3 O3 Ti
• 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: 30.849 ± 0.0006 Å
• b: 30.849 ± 0.0006 Å
• c: 23.5478 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19407.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No