Information card for entry 7114579

Structure parameters

• Formula: C22 H44 B O3 P
• Calculated formula: C22 H44 B O3 P
• SMILES: [P+](C(C)(C)C)(CO[B]1(OC=O)C2CCCC1CCC2)(C(C)(C)C)C(C)(C)C
• Title of publication: Phosphine catalyzed reduction of CO2 with boranes
• Authors of publication: Tongen Wang; Douglas W. Stephan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7007
• a: 14.634 ± 0.0013 Å
• b: 11.9762 ± 0.0011 Å
• c: 13.9876 ± 0.0011 Å
• α: 90°
• β: 109.376 ± 0.004°
• γ: 90°
• Cell volume: 2312.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No