Information card for entry 1517920

Structure parameters

• Common name: 4-(1-naphthyl)-4a,8a-azaboranaphthalene
• Formula: C18 H14 B N
• Calculated formula: C18 H14 B N
• SMILES: N12B(C(=CC=C1)c1cccc3ccccc13)C=CC=C2
• 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: 7.3708 ± 0.0008 Å
• b: 28.754 ± 0.003 Å
• c: 12.9255 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2739.4 ± 0.5 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2202
• Residual factor for significantly intense reflections: 0.1417
• Weighted residual factors for significantly intense reflections: 0.3326
• Weighted residual factors for all reflections included in the refinement: 0.3889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No