Information card for entry 2005177

Structure parameters

• Formula: C7 H3 Cl3 O2
• Calculated formula: C7 H3 Cl3 O2
• SMILES: OC(=O)c1c(Cl)cc(cc1Cl)Cl
• Title of publication: 2,4,6-Trichlorobenzoic Acid: Structure and Hydrogen-Bonding Pattern
• Authors of publication: Lalancette, R. A.; Stringer, J. A.; Coté, M. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1801 - 1804
• a: 7.259 ± 0.001 Å
• b: 12.204 ± 0.002 Å
• c: 30.275 ± 0.003 Å
• α: 90°
• β: 90.779 ± 0.009°
• γ: 90°
• Cell volume: 2681.8 ± 0.6 ų
• Cell temperature: 296 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 significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for significantly intense reflections: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No