Information card for entry 4510996

Structure parameters

• Common name: 3,5-Dihydroxybenzoic acid 1-propanol solvate
• Formula: C24 H22 O16
• Calculated formula: C24 H22 O16
• 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: 22.701 ± 0.005 Å
• b: 9.293 ± 0.002 Å
• c: 26.502 ± 0.005 Å
• α: 90°
• β: 105.19 ± 0.03°
• γ: 90°
• Cell volume: 5396 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2152
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No