Information card for entry 7132164

Structure parameters

• Formula: C8 H5 B Cl2 N2 O2
• Calculated formula: C8 H5 B Cl2 N2 O2
• Title of publication: Copper-Catalyzed Nitration of Electron-Deficient BN-Naphthalene
• Authors of publication: Fang, Xiangdong
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 10.2757 ± 0.0005 Å
• b: 10.6008 ± 0.0004 Å
• c: 13.6875 ± 0.0006 Å
• α: 98.866 ± 0.002°
• β: 97.836 ± 0.002°
• γ: 99.621 ± 0.002°
• Cell volume: 1432.2 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0646
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No