Information card for entry 2238950

Structure parameters

• Chemical name: 5-Bromobenzene-1,3-dicarbonitrile
• Formula: C8 H3 Br N2
• Calculated formula: C8 H3 Br N2
• SMILES: N#Cc1cc(Br)cc(c1)C#N
• Title of publication: 5-Bromobenzene-1,3-dicarbonitrile
• Authors of publication: Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1732 - o1733
• a: 13.3019 ± 0.0004 Å
• b: 15.7762 ± 0.0005 Å
• c: 7.4265 ± 0.0002 Å
• α: 90°
• β: 93.719 ± 0.002°
• γ: 90°
• Cell volume: 1555.19 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0783
• 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