Information card for entry 7108001

Structure parameters

• Formula: C19 H31 B2 Cl4 O2 P
• Calculated formula: C19 H31 B2 Cl4 O2 P
• SMILES: Cl[B@]1([Cl][B](Cl)(Cl)c2c1cccc2)OC(=O)[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Stoichiometric CO2 reductions using a bis-borane-based frustrated Lewis pair
• Authors of publication: Michael Sgro; Johannes Doemer; Douglas Stephan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7253
• a: 11.3108 ± 0.0005 Å
• b: 14.2805 ± 0.0005 Å
• c: 14.9742 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2418.69 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No