Information card for entry 2240871

Structure parameters

• Common name: 3-bromo-2-hydroxybenzonitrile
• Chemical name: 3-Bromo-2-hydroxybenzonitrile
• Formula: C7 H4 Br N O
• Calculated formula: C7 H4 Br N O
• Title of publication: Crystal structure of 3-bromo-2-hydroxybenzonitrile
• Authors of publication: Dickinson, Sean R.; Müller, Peter; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o523 - o524
• a: 13.0171 ± 0.0007 Å
• b: 3.8488 ± 0.0002 Å
• c: 13.5989 ± 0.0007 Å
• α: 90°
• β: 96.062 ± 0.001°
• γ: 90°
• Cell volume: 677.5 ± 0.06 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.0246
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes