Information card for entry 1513590

Structure parameters

• Common name: 2,3,5-trichlorosalicylic acid
• Formula: C7 H3 Cl3 O3
• Calculated formula: C7 H3 Cl3 O3
• SMILES: Clc1c(c(O)c(Cl)cc1Cl)C(=O)O
• Title of publication: Halogen bonds in some dihalogenated phenols: applications to crystal engineering
• Authors of publication: Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 49 - 60
• a: 4.979 ± 0.0011 Å
• b: 24.298 ± 0.006 Å
• c: 8.0971 ± 0.0017 Å
• α: 90°
• β: 119.108 ± 0.012°
• γ: 90°
• Cell volume: 855.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No