Information card for entry 1559056

Structure parameters

• Formula: C30 H48 B2 N3 Se
• Calculated formula: C30 H48 B2 N3 Se
• SMILES: [Se](c1ccccc1)/[B](=C1\N(C(CC1(C)C)(C)C)c1c(C(C)C)cccc1C(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: 9.5614 ± 0.0004 Å
• b: 15.9406 ± 0.0005 Å
• c: 19.9983 ± 0.0008 Å
• α: 92.415 ± 0.001°
• β: 90.487 ± 0.001°
• γ: 91.622 ± 0.001°
• Cell volume: 3044 ± 0.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No