Information card for entry 2243451

Structure parameters

• Chemical name: 2,2'-(Disulfanediyl)dibenzoic acid <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C17 H17 N O5 S2
• Calculated formula: C17 H17 N O5 S2
• SMILES: S(Sc1c(cccc1)C(=O)O)c1c(C(=O)O)cccc1.O=CN(C)C
• Title of publication: 2,2'-(Disulfanediyl)dibenzoic acid <i>N</i>,<i>N</i>-dimethylformamide monosolvate: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1150 - 1157
• a: 5.05866 ± 0.00004 Å
• b: 12.2617 ± 0.0001 Å
• c: 15.1009 ± 0.0001 Å
• α: 106.149 ± 0.001°
• β: 96.446 ± 0.001°
• γ: 100.884 ± 0.001°
• Cell volume: 869.944 ± 0.013 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes