Information card for entry 2100548

Structure parameters

• Common name: Salicylic acid
• Chemical name: 2-hydroxybenzoic acid
• Formula: C7 H6 O3
• Calculated formula: C7 H6 O3
• SMILES: OC(=O)c1ccccc1O
• Title of publication: Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis
• Authors of publication: Munshi, Parthapratim; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 612 - 626
• a: 4.8818 ± 0.0002 Å
• b: 11.2009 ± 0.0005 Å
• c: 11.2335 ± 0.0005 Å
• α: 90°
• β: 92.621 ± 0.002°
• γ: 90°
• Cell volume: 613.61 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0271
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for all reflections included in the refinement: 0.0204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9642
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No