Information card for entry 7116202

Structure parameters

• Formula: C43 H44 B Cl N2 P2
• Calculated formula: C43 H44 B Cl N2 P2
• SMILES: ClC1=P(N([BH2][N](=P1(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Formation of a zwitterionic boronium species from the reaction of a stable carbenoid with borane: CO2 reduction.
• Authors of publication: Ho, Samuel Y.-F.; So, Cheuk-Wai; Saffon-Merceron, Nathalie; Mézailles, Nicolas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2107 - 2110
• a: 12.7251 ± 0.0015 Å
• b: 18.239 ± 0.002 Å
• c: 16.632 ± 0.002 Å
• α: 90°
• β: 102.121 ± 0.006°
• γ: 90°
• Cell volume: 3774.1 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No