Information card for entry 2022446

Structure parameters

• Chemical name: [(Dimethylamino)methylidene](1,2,2-triiodoethenyl)sulfonium iodide‒1,1,2,2-tetraiodoethene‒acetone (1/1/1)
• Formula: C10 H14 I8 N2 O S
• Calculated formula: C10 H14 I8 N2 O S
• Title of publication: The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding
• Authors of publication: Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• a: 7.7715 ± 0.0001 Å
• b: 12.3862 ± 0.0001 Å
• c: 14.129 ± 0.0001 Å
• α: 78.476 ± 0.001°
• β: 79.61 ± 0.001°
• γ: 74.766 ± 0.001°
• Cell volume: 1273.99 ± 0.02 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes