Information card for entry 1517919

Structure parameters

• Common name: Dibromide
• Formula: C8 H6 B Br2 N
• Calculated formula: C8 H6 B Br2 N
• SMILES: BrC1=CC=CN2B1C(=CC=C2)Br
• Title of publication: Palladium-catalyzed cross-coupling reactions of 4a,8a-azaboranaphthalene.
• Authors of publication: Sun, Feiye; Lv, Lily; Huang, Min; Zhou, Zhaohui; Fang, Xiangdong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5024 - 5027
• a: 8.1251 ± 0.0006 Å
• b: 10.572 ± 0.0005 Å
• c: 11.2739 ± 0.0007 Å
• α: 90°
• β: 107.185 ± 0.007°
• γ: 90°
• Cell volume: 925.18 ± 0.11 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No