Information card for entry 1552273

Structure parameters

• Formula: C7 H10 B N
• Calculated formula: C7 H10 B N
• SMILES: [BH2]1[NH2]Cc2ccccc12
• Title of publication: Borazatruxenes
• Authors of publication: Limberti, Simone; Emmett, Liam; Trandafir, Anamaria; Kociok-Köhn, Gabriele; Pantoș, G. Dan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.4509 ± 0.0003 Å
• b: 10.8604 ± 0.0005 Å
• c: 9.7158 ± 0.0005 Å
• α: 90°
• β: 99.032 ± 0.004°
• γ: 90°
• Cell volume: 672.24 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No