Information card for entry 4500160

Structure parameters

• Common name: beta resoryclate pyridinium salt
• Chemical name: 2,4-dihydroxybenzoate pyridinium salt
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: [O-]C(=O)c1c(O)cc(O)cc1.[nH+]1ccccc1
• Title of publication: Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?
• Authors of publication: Braun, Doris E.; Karamertzanis, Panagiotis G.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Tocher, Derek A.; Griesser, Ulrich J.; Price, Sarah L.
• Journal of publication: Crystal growth & design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 210 - 220
• a: 11.7363 ± 0.0004 Å
• b: 8.5691 ± 0.0002 Å
• c: 11.831 ± 0.0004 Å
• α: 90°
• β: 115.973 ± 0.005°
• γ: 90°
• Cell volume: 1069.67 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No