Information card for entry 4507210

Structure parameters

• Chemical name: 2-hydroxyethylammonium 4-metoxybenzoate
• Formula: C10 H15 N O4
• Calculated formula: C10 H15 N O4
• SMILES: [NH3+]CCO.[O-]C(=O)c1ccc(OC)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: 6.189 ± 0.0012 Å
• b: 14.891 ± 0.003 Å
• c: 23.594 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No