Information card for entry 4507213

Structure parameters

• Chemical name: 2-hydroxyethylammonium 4-bromobenzoate
• Formula: C9 H12 Br N O3
• Calculated formula: C9 H12 Br N O3
• SMILES: [NH3+]CCO.Brc1ccc(cc1)C(=O)[O-]
• 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: 6.029 ± 0.0012 Å
• b: 7.352 ± 0.0015 Å
• c: 23.192 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1028 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No