Information card for entry 7053276

Structure parameters

• Common 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: Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids
• Authors of publication: Adam, Martin S.; Gutmann, Matthias J.; Leech, Charlotte K.; Middlemiss, Derek S.; Parkin, Andrew; Thomas, Lynne H.; Wilson, Chick C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 85
• a: 3.686 ± 0.002 Å
• b: 22.368 ± 0.013 Å
• c: 8.015 ± 0.004 Å
• α: 90°
• β: 99.44 ± 0.04°
• γ: 90°
• Cell volume: 651.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No