Information card for entry 2229638

Structure parameters

• Chemical name: 3,4,5-Trihydroxybenzoic acid
• Formula: C7 H6 O5
• Calculated formula: C7 H6 O5
• SMILES: c1(cc(c(c(c1)O)O)O)C(=O)O
• Title of publication: 3,4,5-Trihydroxybenzoic acid
• Authors of publication: Hirun, Namon; Saithong, Saowanit; Pakawatchai, Chaveng; Tantishaiyakul, Vimon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o787
• a: 25.629 ± 0.002 Å
• b: 4.9211 ± 0.0004 Å
• c: 11.2217 ± 0.0009 Å
• α: 90°
• β: 106.251 ± 0.001°
• γ: 90°
• Cell volume: 1358.76 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes