Information card for entry 4510994

Structure parameters

• Common name: 3,5-Dihydroxybenzoic acid hemihydrate
• Formula: C14 H12 O9
• Calculated formula: C14 H12 O9
• Title of publication: Using Water as a Design Element in Crystal Engineering. Host−Guest Compounds of Hydrated 3,5-Dihydroxybenzoic Acid
• Authors of publication: Varughese, Sunil; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 4184
• a: 3.691 ± 0.001 Å
• b: 25.921 ± 0.005 Å
• c: 7.374 ± 0.002 Å
• α: 90°
• β: 90.005 ± 0.003°
• γ: 90°
• Cell volume: 705.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2549
• Weighted residual factors for all reflections included in the refinement: 0.2732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No