Information card for entry 1513587

Structure parameters

• Common name: 3,5-dibromophenol
• Formula: C6 H4 Br2 O
• Calculated formula: C6 H4 Br2 O
• SMILES: c1(cc(cc(c1)Br)Br)O
• Title of publication: Halogen bonds in some dihalogenated phenols: applications to crystal engineering
• Authors of publication: Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 49 - 60
• a: 11.169 ± 0.002 Å
• b: 4.2067 ± 0.0008 Å
• c: 14.911 ± 0.003 Å
• α: 90°
• β: 91.07 ± 0.006°
• γ: 90°
• Cell volume: 700.5 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No