Information card for entry 1551712

Structure parameters

• Common name: 5-hydroxyisophthalic acid-ethanol 2:1 solvate
• Formula: C9 H9 O5.5
• Calculated formula: C9 H9 O5.5
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)O.OCC
• Title of publication: Supramolecular Structure of 5-Hydroxyisophthalic Acid-Ethanol 2:1 Solvate
• Authors of publication: SAKON, Aya; UEKUSA, Hidehiro
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2012
• Journal volume: 28
• Pages of publication: 35
• a: 13.782 ± 0.003 Å
• b: 8.33 ± 0.0016 Å
• c: 15.755 ± 0.003 Å
• α: 90°
• β: 97.366 ± 0.007°
• γ: 90°
• Cell volume: 1793.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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 all reflections: 0.1533
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No