Information card for entry 2216837

Structure parameters

• Chemical name: 2,3,5,6-Tetrachlorobenzene-1,4-dicarboxylic acid
• Formula: C8 H2 Cl4 O4
• Calculated formula: C8 H2 Cl4 O4
• SMILES: OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O
• Title of publication: 2,3,5,6-Tetrachlorobenzene-1,4-dicarboxylic acid
• Authors of publication: Qun Chen; Yingmei Xie; Chao Li; Mingyang He; Shengchun Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4549 - o4549
• a: 5.9852 ± 0.0009 Å
• b: 7.0349 ± 0.001 Å
• c: 12.7012 ± 0.0019 Å
• α: 90°
• β: 100.668 ± 0.002°
• γ: 90°
• Cell volume: 525.54 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0254
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes