Information card for entry 1544828

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: 19.459 ± 0.0009 Å
• b: 7.6795 ± 0.0002 Å
• c: 19.492 ± 0.0009 Å
• α: 90°
• β: 118.687 ± 0.006°
• γ: 90°
• Cell volume: 2555.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No