Information card for entry 7220300

Structure parameters

• Chemical name: [di-(3-trimethylammonium-benzoic acid)-(3-trimethylammonium-benzoate)]diiodide
• Formula: C30 H41 I2 N3 O6
• Calculated formula: C30 H41 I2 N3 O6
• SMILES: [I-].[I-].c1(cc(ccc1)[N+](C)(C)C)C(=O)O.c1(cc(ccc1)[N+](C)(C)C)C(=O)[O-].c1(cc(ccc1)[N+](C)(C)C)C(=O)O
• 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: 18.7965 ± 0.001 Å
• b: 13.9047 ± 0.0008 Å
• c: 12.8843 ± 0.0006 Å
• α: 90°
• β: 96.01 ± 0.004°
• γ: 90°
• Cell volume: 3348.9 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No