Information card for entry 2017899

Structure parameters

• Common name: 5-Formylsalicylic acid
• Chemical name: 5-Formyl-2-hydroxybenzoic acid
• Formula: C8 H6 O4
• Calculated formula: C8 H6 O4
• SMILES: c1(c(ccc(c1)C=O)O)C(=O)O
• Title of publication: 5-Formylsalicylic acid and 5-(benzimidazolium-2-yl)salicylate
• Authors of publication: Lu, Yu-Bing; Yang, Ping; Huang, Wen-Na; Yang, Yan-Na; Wu, Jian-Zhong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o596 - o599
• a: 3.7762 ± 0.0003 Å
• b: 16.3219 ± 0.0011 Å
• c: 11.6334 ± 0.0008 Å
• α: 90°
• β: 91.525 ± 0.005°
• γ: 90°
• Cell volume: 716.77 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes