Information card for entry 2020674

Structure parameters

• Chemical name: Trimethylazanium 2-[(2-carboxyphenyl)disulfanyl]benzoate 2,2'-(disulfanediyl)dibenzoic acid monosolvate
• Formula: C31 H29 N O8 S4
• Calculated formula: C31 H29 N O8 S4
• SMILES: c1(ccccc1C(=O)[O-])SSc1c(cccc1)C(=O)O.c1(ccccc1C(=O)O)SSc1ccccc1C(=O)O.C[NH+](C)C
• 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: 14.113 ± 0.0002 Å
• b: 12.2433 ± 0.0002 Å
• c: 18.8793 ± 0.0002 Å
• α: 90°
• β: 105.68 ± 0.001°
• γ: 90°
• Cell volume: 3140.75 ± 0.08 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: 0.0644
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.148
• 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: Yes