Information card for entry 4508226

Structure parameters

• Chemical name: 1,3,5-trihydroxybenzene
• Formula: C6 H6 O3
• Calculated formula: C6 H6 O3
• SMILES: Oc1c(O)c(O)ccc1
• Title of publication: Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate.
• Authors of publication: Braun, Doris E.; Bhardwaj, Rajni M.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Griesser, Ulrich J.; Tocher, Derek A.; Price, Sarah L.
• Journal of publication: Crystal growth & design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4071 - 4083
• a: 12.1207 ± 0.0006 Å
• b: 3.80651 ± 0.00013 Å
• c: 13.1647 ± 0.0006 Å
• α: 90°
• β: 115.478 ± 0.006°
• γ: 90°
• Cell volume: 548.32 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No