Information card for entry 2102564

Structure parameters

• Common name: 2-hydroxyisophthalic acid
• Chemical name: 2-hydroxybenzene-1,2-dioic acid
• Formula: C8 H8 O6
• Calculated formula: C8 H8 O6
• SMILES: O=C(O)c1c(O)c(ccc1)C(=O)O.O
• Title of publication: 2-Hydroxyisophthalic acid: hydrogen-bonding patterns in the monohydrate and the tetraphenylphosphonium salt. An instance of dramatic acidity enhancement by symmetric, internally hydrogen-bonded anion stabilization
• Authors of publication: Bawa, Shaleen; Coté, Marie L.; Dubois, Patrick; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 438 - 446
• a: 3.6673 ± 0.0006 Å
• b: 9.7608 ± 0.0019 Å
• c: 11.8421 ± 0.0015 Å
• α: 97.647 ± 0.013°
• β: 90.219 ± 0.013°
• γ: 100.537 ± 0.016°
• Cell volume: 412.87 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes