Information card for entry 2236073

Structure parameters

• Chemical name: 4,6-Dibromoisophthalic acid monohydrate
• Formula: C8 H6 Br2 O5
• Calculated formula: C8 H6 Br2 O5
• SMILES: O.Brc1c(C(=O)O)cc(C(=O)O)c(Br)c1
• Title of publication: 4,6-Dibromoisophthalic acid monohydrate
• Authors of publication: Ye, Bao-fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2642
• a: 3.874 ± 0.0008 Å
• b: 17.366 ± 0.004 Å
• c: 15.71 ± 0.003 Å
• α: 90°
• β: 90.91 ± 0.03°
• γ: 90°
• Cell volume: 1056.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1173
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes