Information card for entry 7208271

Structure parameters

• Common name: 5-chloro-2-hydroxobenzoic acid monohydrate
• Chemical name: 5-chloro-2-hydroxobenzoic acid monohydrate
• Formula: C7 H7 Cl O4
• Calculated formula: C7 H7 Cl O4
• SMILES: c1(c(ccc(c1)Cl)O)C(=O)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: 3.7289 ± 0.0001 Å
• b: 8.243 ± 0.0004 Å
• c: 13.0565 ± 0.0007 Å
• α: 80.768 ± 0.002°
• β: 87.719 ± 0.003°
• γ: 83.755 ± 0.003°
• Cell volume: 393.67 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No