Information card for entry 1517917

Structure parameters

• Common name: BN
• Formula: C11 H12 B Cr N O3
• Calculated formula: C11 H12 B Cr N O3
• SMILES: [Cr]12345(C#[O])([N]67[B]3([CH]1=[CH]2[CH]5=[CH]46)CCCC7)(C#[O])C#[O]
• 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: 8.019 ± 0.0003 Å
• b: 11.1616 ± 0.0004 Å
• c: 13.3763 ± 0.0005 Å
• α: 90°
• β: 103.822 ± 0.004°
• γ: 90°
• Cell volume: 1162.57 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No