Information card for entry 8101958

Structure parameters

• Chemical name: 3,5-dihydroxybenzoate hemihydrate
• Formula: C9 H11 O4.5
• Calculated formula: C9 H11 O4.5
• Title of publication: Crystal structure of ethyl 3,5-dihydroxybenzoate hemihydrate, C~9~H~10~O~4~ · ½H~2~O
• Authors of publication: Zhang, Q.-W.; Wang, G.-X.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 187 - 188
• a: 7.3533 ± 0.0015 Å
• b: 14.523 ± 0.003 Å
• c: 17.585 ± 0.004 Å
• α: 90°
• β: 93.387 ± 0.003°
• γ: 90°
• Cell volume: 1874.7 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No