Information card for entry 4033111

Structure parameters

• Formula: C12 H12 B N O2
• Calculated formula: C12 H12 B N O2
• Title of publication: Friedel-Crafts Acylation Reactions of BN-Substituted Arenes.
• Authors of publication: Zhang, Ying; Sun, Feiye; Dan, Wenyan; Fang, Xiangdong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12877 - 12887
• a: 17.066 ± 0.003 Å
• b: 12.178 ± 0.002 Å
• c: 16.125 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3351.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No