Information card for entry 4500159

Structure parameters

• Common name: beta resoryclic acid hemihydrate
• Chemical name: 2,4-hidyroxybenzoic acid hemihydrate
• Formula: C14 H14 O9
• Calculated formula: C14 H14 O9
• SMILES: Oc1cc(O)c(cc1)C(=O)O.c1(ccc(O)cc1O)C(=O)O.O
• 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: 7.027 ± 0.0004 Å
• b: 9.5449 ± 0.0004 Å
• c: 11.1763 ± 0.0005 Å
• α: 96.684 ± 0.004°
• β: 104.319 ± 0.005°
• γ: 98.903 ± 0.004°
• Cell volume: 708.15 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No