Information card for entry 7132326

Structure parameters

• Formula: C50 H64 B Br N2 O
• Calculated formula: C50 H64 B Br N2 O
• Title of publication: Intramolecular C–N bond activation by a transient boryl anion
• Authors of publication: Nahon, Emily E.; Nelmes, Gareth Roland; Brothers, Penelope Jane; Hicks, Jamie
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 11.0832 ± 0.0008 Å
• b: 12.2624 ± 0.0009 Å
• c: 19.3619 ± 0.0017 Å
• α: 74.717 ± 0.007°
• β: 74.915 ± 0.007°
• γ: 64.183 ± 0.007°
• Cell volume: 2252.7 ± 0.3 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No