Information card for entry 2022861

Structure parameters

• Common name: 2,6-Dibromo-3,4,5-trimethoxybenzoic acid
• Chemical name: 2,6-Dibromo-3,4,5-trimethoxybenzoic acid
• Formula: C10 H10 Br2 O5
• Calculated formula: C10 H10 Br2 O5
• SMILES: Brc1c(c(Br)c(OC)c(OC)c1OC)C(=O)O
• Title of publication: 2,6-Dibromo-3,4,5-trimethoxybenzoic acid
• Authors of publication: Meurer, Florian; Dimova, Tanya; Bodensteiner, Michael; Kolev, Iliyan
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 11.4047 ± 0.0009 Å
• b: 7.1107 ± 0.0003 Å
• c: 16.8997 ± 0.0013 Å
• α: 90°
• β: 107.009 ± 0.008°
• γ: 90°
• Cell volume: 1310.54 ± 0.16 ų
• Cell temperature: 100 ± 0.12 K
• Ambient diffraction temperature: 100 ± 0.12 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: 0.0875
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0578
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes