Information card for entry 1517922

Structure parameters

• Formula: C8 H6 B Cl2 N
• Calculated formula: C8 H6 B Cl2 N
• SMILES: N12C=CC=C(B1C(=CC=C2)Cl)Cl
• 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: 7.4431 ± 0.001 Å
• b: 8.2141 ± 0.0005 Å
• c: 14.5825 ± 0.0016 Å
• α: 88.312 ± 0.007°
• β: 75.902 ± 0.01°
• γ: 88.824 ± 0.008°
• Cell volume: 864.24 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No