Information card for entry 1544832

Structure parameters

• Common name: 3-(trimethylammonium)-benzoic acid iodide hydrate
• Chemical name: 3-(trimethylammonium)-benzoic acid iodide hydrate
• Formula: C10 H16 I N O3
• Calculated formula: C10 H16 I N O3
• SMILES: [I-].OC(=O)c1cc(ccc1)[N+](C)(C)C.O
• Title of publication: Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate
• Authors of publication: Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław
• Journal of publication: Structural Chemistry
• Year of publication: 2016
• a: 19.527 ± 0.0013 Å
• b: 7.7049 ± 0.0003 Å
• c: 19.617 ± 0.0012 Å
• α: 90°
• β: 118.58 ± 0.008°
• γ: 90°
• Cell volume: 2591.8 ± 0.3 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No