Information card for entry 2020675

Structure parameters

• Chemical name: Tetrakis(trimethylazanium) bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} 2,2'-(disulfanediyl)dibenzoate 2,2'-(disulfanediyl)dibenzoic acid monosolvate
• Formula: C68 H76 N4 O16 S8
• Calculated formula: C68 H76 N4 O16 S8
• SMILES: c1(c(cccc1)C(=O)O)SSc1c(cccc1)C(=O)[O-].[NH+](C)(C)C.[NH+](C)(C)C.OC(=O)c1c(SSc2c(cccc2)C(=O)O)cccc1.[O-]C(=O)c1c(SSc2c(cccc2)C(=O)[O-])cccc1.c1(c(cccc1)C(=O)O)SSc1c(cccc1)C(=O)[O-].[NH+](C)(C)C.[NH+](C)(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: 31.7088 ± 0.001 Å
• b: 11.5254 ± 0.0003 Å
• c: 23.2263 ± 0.0008 Å
• α: 90°
• β: 123.43 ± 0.003°
• γ: 90°
• Cell volume: 7083.9 ± 0.5 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: 0.0842
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.282
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes