Information card for entry 7220302

Structure parameters

• Common name: 3-trimethylammonium-benzoic acid iodide
• Chemical name: 3-trimethylammonium-benzoic acid iodide
• Formula: C10 H14 I N O2
• Calculated formula: C10 H14 I N O2
• SMILES: [I-].OC(=O)c1cc(ccc1)[N+](C)(C)C
• Title of publication: Rare stoichiometry of carboxyl‒carboxylate benzbetaine complexes: in vitro versus in silico
• Authors of publication: Ostrowska, Kinga; Kowalczyk, Iwona; Kaźmierczak, Michał; Katrusiak, Andrzej; Szafran, Mirosław; Komasa, Anna; Dega-Szafran, Zofia
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 4143
• a: 8.1929 ± 0.0002 Å
• b: 11.3278 ± 0.0003 Å
• c: 13.1285 ± 0.0003 Å
• α: 90°
• β: 105.735 ± 0.003°
• γ: 90°
• Cell volume: 1172.76 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No