Information card for entry 7114580

Structure parameters

• Formula: C31 H38 B O3 P
• Calculated formula: C31 H38 B O3 P
• SMILES: [P+](c1ccc(C)cc1)(CO[B]1(OC=O)C2CCCC1CCC2)(c1ccc(C)cc1)c1ccc(cc1)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: 11.0787 ± 0.0007 Å
• b: 11.8207 ± 0.0009 Å
• c: 12.1674 ± 0.0008 Å
• α: 69.226 ± 0.004°
• β: 68.012 ± 0.004°
• γ: 80.563 ± 0.004°
• Cell volume: 1380.57 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No