Information card for entry 2020676

Structure parameters

• Chemical name: Trimethylazanium 2-[(2-carboxyphenyl)disulfanyl]benzoate
• Formula: C17 H19 N O4 S2
• Calculated formula: C17 H19 N O4 S2
• Title of publication: Three polymorphs of an inclusion compound of 2,2'-(disulfanediyl)dibenzoic acid and trimethylamine
• Authors of publication: Yang, Yunxia; Li, Lihua; Zhang, Li; Dong, Wenjing; Ding, Keying
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 981 - 989
• a: 13.5363 ± 0.0004 Å
• b: 12.1071 ± 0.0003 Å
• c: 22.1248 ± 0.0006 Å
• α: 90°
• β: 96.532 ± 0.002°
• γ: 90°
• Cell volume: 3602.39 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes