Information card for entry 4130039

Structure parameters

• Formula: C26 H47 N6 O2 P
• Calculated formula: C26 H47 N6 O2 P
• SMILES: [P+](N=C1N(C(=C(N1C(C)C)C)C)C(C)C)(N=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C(C)C)C(=O)[O-]
• Title of publication: Reversible Carbon Dioxide Binding by Simple Lewis Base Adducts with Electron-Rich Phosphines.
• Authors of publication: Buß, Florenz; Mehlmann, Paul; Mück-Lichtenfeld, Christian; Bergander, Klaus; Dielmann, Fabian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 1840 - 1843
• a: 15.1689 ± 0.0002 Å
• b: 9.4736 ± 0.0001 Å
• c: 20.5469 ± 0.0003 Å
• α: 90°
• β: 102.81 ± 0.0006°
• γ: 90°
• Cell volume: 2879.19 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No