Information card for entry 7220301

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
• 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: 37.3738 ± 0.0017 Å
• b: 13.9167 ± 0.0011 Å
• c: 12.8674 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6692.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No