Information card for entry 8106015

Structure parameters

• Formula: C22 H32 N2 O6 S3
• Calculated formula: C22 H32 N2 O6 S3
• Title of publication: Crystal structure of (cyclohexane-1,4-diammonium) 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2−⋅C2H6OS⋅H2O
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1301 - 1304
• a: 6.1543 ± 0.0001 Å
• b: 14.4991 ± 0.0002 Å
• c: 15.3859 ± 0.0003 Å
• α: 64.545 ± 0.002°
• β: 81.828 ± 0.001°
• γ: 89.505 ± 0.001°
• Cell volume: 1224.93 ± 0.04 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: 0.0321
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No