Information card for entry 1507561

Structure parameters

• Chemical name: 1,3,5-trihydroxybenzene dihydrate
• Formula: C6 H10 O5
• Calculated formula: C6 H10 O5
• Title of publication: The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization.
• Authors of publication: Braun, Doris E.; Tocher, Derek A.; Price, Sarah L.; Griesser, Ulrich J.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 13
• Pages of publication: 3961 - 3972
• a: 6.6209 ± 0.0017 Å
• b: 13.5606 ± 0.0025 Å
• c: 8.0462 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 722.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No