Information card for entry 1544827

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: 19.4439 ± 0.0006 Å
• b: 7.6801 ± 0.0001 Å
• c: 19.4527 ± 0.0005 Å
• α: 90°
• β: 118.711 ± 0.004°
• γ: 90°
• Cell volume: 2547.75 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No