Information card for entry 2219495

Structure parameters

• Common name: Phloroglucinol
• Chemical name: benzene-1,3,5-triol
• Formula: C6 H6 O3
• Calculated formula: C6 H6 O3
• SMILES: Oc1cc(O)cc(O)c1
• Title of publication: Benzene-1,3,5-triol at 105K
• Authors of publication: Görbitz, Carl Henrik; Kaboli, Massoud; Read, Matthew Lovell; Vestli, Kristian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2023
• a: 4.7778 ± 0.0002 Å
• b: 9.3581 ± 0.0004 Å
• c: 12.4433 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 556.35 ± 0.04 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes