Information card for entry 4510930

Structure parameters

• Chemical name: phloroglucinol dihydrate
• Formula: C6 H10 O5
• Calculated formula: C6 H10 O5
• Title of publication: New Route to Local Order Models for Disordered Crystalline Materials: Diffuse Scattering and Computational Modeling of Phloroglucinol Dihydrate
• Authors of publication: Thomas, Lynne H.; Craig, Gavin A.; Morrison, Carole A.; Reilly, Anthony M.; Wilson, Chick C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2045
• a: 6.5942 ± 0.0004 Å
• b: 13.5455 ± 0.0009 Å
• c: 8.0423 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 718.35 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No