Information card for entry 1513542

Structure parameters

• Formula: C13 H9 Br N2
• Calculated formula: C13 H9 Br N2
• SMILES: Brc1ccc(Nc2c(cccc2)C#N)cc1
• Title of publication: Aminocyanation by the addition of N-CN bonds to arynes: chemoselective synthesis of 1,2-bifunctional aminobenzonitriles.
• Authors of publication: Rao, Bin; Zeng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 314 - 317
• a: 17.1427 ± 0.0019 Å
• b: 3.9574 ± 0.0004 Å
• c: 17.4219 ± 0.0019 Å
• α: 90°
• β: 108.858 ± 0.001°
• γ: 90°
• Cell volume: 1118.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0262
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No