Information card for entry 2224944

Structure parameters

• Chemical name: Chloranilic acid
• Formula: C6 H2 Cl2 O4
• Calculated formula: C6 H2 Cl2 O4
• SMILES: OC1=C(Cl)C(=O)C(=C(C1=O)Cl)O
• Title of publication: Chloranilic acid: a redetermination at 100K
• Authors of publication: Dutkiewicz, Grzegorz; Yathirajan, H. S.; Al-arique, Q. N. M. Hakim; Narayana, B.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o497 - o498
• a: 7.5338 ± 0.0012 Å
• b: 5.5225 ± 0.001 Å
• c: 8.572 ± 0.0012 Å
• α: 90°
• β: 104.868 ± 0.011°
• γ: 90°
• Cell volume: 344.7 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0284
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes