Information card for entry 4507312

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: Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates.
• Authors of publication: Braun, Doris E.; Bhardwaj, Rajni M.; Florence, Alastair J.; Tocher, Derek A.; Price, Sarah L.
• Journal of publication: Crystal growth & design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 19 - 23
• a: 25.685 ± 0.003 Å
• b: 4.9273 ± 0.0005 Å
• c: 11.2508 ± 0.0012 Å
• α: 90°
• β: 106.234 ± 0.002°
• γ: 90°
• Cell volume: 1367.1 ± 0.3 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: 0.0471
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No