Information card for entry 2105534

Structure parameters

• Common name: Tetrabromohydroquinone
• Chemical name: 2,3,5,6-Tetrabromohydroquinone
• Formula: C6 H2 Br4 O2
• Calculated formula: C6 H2 Br4 O2
• SMILES: Oc1c(Br)c(Br)c(c(c1Br)Br)O
• Title of publication: A comparative study of the crystal structures of tetrahalogenated hydroquinones and γ-hydroquinone
• Authors of publication: Thalladi, Venkat R.; Weiss, Hans-Christoph; Boese, Roland; Nangia, Ashwini; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 1005 - 1013
• a: 8.8907 ± 0.0002 Å
• b: 4.7316 ± 0.0001 Å
• c: 11.0612 ± 0.0003 Å
• α: 90°
• β: 92.167 ± 0.001°
• γ: 90°
• Cell volume: 464.981 ± 0.019 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections: 0.1462
• Weighted residual factors for significantly intense reflections: 0.1431
• Goodness-of-fit parameter for all reflections: 0.929
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No