Information card for entry 1559055

Structure parameters

• Formula: C31 H53 B2 N5
• Calculated formula: C31 H53 B2 N5
• SMILES: [n]1(ccc(N(C)C)cc1)/[B](=C/1N(c2c(C(C)C)cccc2C(C)C)C(CC1(C)C)(C)C)B(N(C)C)N(C)C
• Title of publication: Phosphinoborylenes as stable sources of fleeting borylenes
• Authors of publication: Pranckevicius, Conor; Weber, Marco; Krummenacher, Ivo; Phukan, Ashwini K.; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.0336 ± 0.0007 Å
• b: 16.4117 ± 0.0007 Å
• c: 16.9907 ± 0.0009 Å
• α: 90°
• β: 109.529 ± 0.004°
• γ: 90°
• Cell volume: 3162.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1034
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No