Information card for entry 2102785

Structure parameters

• Chemical name: 2,4-dihydroxybenzoic acid
• Formula: C7 H6 O4
• Calculated formula: C7 H6 O4
• SMILES: c1(c(O)cc(O)cc1)C(=O)O
• Title of publication: Structure and hydrogen bonding in 2,4-dihydroxybenzoic acid at 90, 100, 110 and 150K; a theoretical and single-crystal X-ray diffraction study
• Authors of publication: Parkin, Andrew; Adam, Martin; Cooper, Richard I.; Middlemiss, Derek S.; Wilson, Chick C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: 303 - 308
• a: 3.6854 ± 0.0005 Å
• b: 22.367 ± 0.003 Å
• c: 8.0085 ± 0.0011 Å
• α: 90°
• β: 99.448 ± 0.003°
• γ: 90°
• Cell volume: 651.2 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1404
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No