Information card for entry 4122270

Structure parameters

• Formula: C25 H20 B O3 P
• Calculated formula: C25 H20 B O3 P
• SMILES: [P+]1(CO[B]2(Oc3ccccc3O2)c2ccccc12)(c1ccccc1)c1ccccc1
• Title of publication: Reducing CO2 to Methanol Using Frustrated Lewis Pairs: On the Mechanism of Phosphine-Borane-Mediated Hydroboration of CO2.
• Authors of publication: Courtemanche, Marc-André; Légaré, Marc-André; Maron, Laurent; Fontaine, Frédéric-Georges
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 30
• Pages of publication: 10708 - 10717
• a: 9.627 ± 0.0007 Å
• b: 12.8045 ± 0.0009 Å
• c: 16.2628 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2004.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No