Information card for entry 4507209

Structure parameters

• Chemical name: 2-hydroxyethylammonium 4-methylbenzoate
• Formula: C10 H15 N O3
• Calculated formula: C10 H15 N O3
• SMILES: [NH3+]CCO.[O-]C(=O)c1ccc(cc1)C
• 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: 9.795 ± 0.002 Å
• b: 26.905 ± 0.005 Å
• c: 7.989 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No