Information card for entry 8105887

Structure parameters

• Formula: C23 H33 N3 O6 S2
• Calculated formula: C23 H33 N3 O6 S2
• Title of publication: Crystal structure of cyclohexane-1,4-diammonium 2-[(2-carboxylatophenyl)disulfanyl]benzoate — dimethylformamide — monohydrate (1/1/1), [C6H16N2][C14H8O4S2] ⋅ C3H7NO⋅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: 5
• Pages of publication: 903 - 905
• a: 7.8612 ± 0.0001 Å
• b: 12.2464 ± 0.0002 Å
• c: 14.1615 ± 0.0002 Å
• α: 111.293 ± 0.001°
• β: 105.767 ± 0.002°
• γ: 93.69 ± 0.001°
• Cell volume: 1202.11 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No