Information card for entry 7208270

Structure parameters

• Common name: 5-chlorosalicylic acid
• Chemical name: 5-chloro-2-hydroxobenzoic acid
• Formula: C7 H5 Cl O3
• Calculated formula: C7 H5 Cl O3
• SMILES: c1(c(ccc(c1)Cl)O)C(=O)O
• Title of publication: Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5242
• a: 23.3708 ± 0.001 Å
• b: 3.7089 ± 0.0001 Å
• c: 16.5722 ± 0.0007 Å
• α: 90°
• β: 104.853 ± 0.002°
• γ: 90°
• Cell volume: 1388.48 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No