Information card for entry 7208274

Structure parameters

• Common name: salicylic acid
• Chemical name: 2-hydroxobenzoic acid
• Formula: C7 H6 O3
• Calculated formula: C7 H6 O3
• SMILES: c1(c(cccc1)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: 4.8894 ± 0.0003 Å
• b: 11.2411 ± 0.0013 Å
• c: 11.3347 ± 0.0013 Å
• α: 90°
• β: 91.919 ± 0.007°
• γ: 90°
• Cell volume: 622.63 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1041
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No