Information card for entry 2022448

Structure parameters

• Chemical name: 4,4-Dimethyl-4<i>H</i>-1,3,5-thiadiazine-3,5-diium diiodide‒1,1,2,2-tetraiodoethene (2/3)
• Formula: C16 H24 I16 N8 S2
• Calculated formula: C16 H24 I16 N8 S2
• 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: 7.6879 ± 0.0001 Å
• b: 16.2822 ± 0.0003 Å
• c: 19.0763 ± 0.0003 Å
• α: 90°
• β: 94.074 ± 0.001°
• γ: 90°
• Cell volume: 2381.86 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes