Information card for entry 1552369

Structure parameters

• Common name: 3-Bromo-2-cyanopyridine
• Chemical name: 3-Bromopyridine-2-carbonitrile
• Formula: C6 H3 Br N2
• Calculated formula: C6 H3 Br N2
• SMILES: Brc1c(C#N)nccc1
• Title of publication: 3-Bromopyridine-2-carbonitrile
• Authors of publication: Sharif, Muhammad; Razzaq, Rauf; Jackstell, Ralf; Spannenberg, Anke
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 10
• Pages of publication: x191326
• a: 7.8821 ± 0.0002 Å
• b: 11.748 ± 0.0003 Å
• c: 7.4169 ± 0.0002 Å
• α: 90°
• β: 113.906 ± 0.001°
• γ: 90°
• Cell volume: 627.88 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0169
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes