Information card for entry 2022445

Structure parameters

• Chemical name: 1,3-Dimethylthiourea‒1,1,2,2-tetraiodoethene (1/1)
• Formula: C5 H8 I4 N2 S
• Calculated formula: C5 H8 I4 N2 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: 22.3783 ± 0.0003 Å
• b: 4.32943 ± 0.00005 Å
• c: 14.67541 ± 0.00019 Å
• α: 90°
• β: 107.243 ± 0.0014°
• γ: 90°
• Cell volume: 1357.93 ± 0.03 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0154
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes