Information card for entry 4507211

Structure parameters

• Chemical name: 2-hydroxyethylammonium 4-hydroxybenzoate
• Formula: C9 H13 N O4
• Calculated formula: C9 H13 N O4
• SMILES: [NH3+]CCO.O=C([O-])c1ccc(O)cc1
• Title of publication: Supramolecular Assembly and Ab Initio Quantum Chemical Calculations of 2-Hydroxyethylammonium Salts ofpara-Substituted Benzoic Acids
• Authors of publication: Crisan, Manuela; Bourosh, Paulina; Chumakov, Yurii; Petric, Mihaela; Ilia, Gheorghe
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 143
• a: 21.318 ± 0.004 Å
• b: 4.499 ± 0.0009 Å
• c: 11.179 ± 0.002 Å
• α: 90°
• β: 116.69 ± 0.03°
• γ: 90°
• Cell volume: 957.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No