Information card for entry 2022438

Structure parameters

• Chemical name: 1,3-Dimethylthiourea‒1,2-diiodo-3,4,5,6-tetrafluorobenzene (1/1)
• Formula: C9 H8 F4 I2 N2 S
• Calculated formula: C9 H8 F4 I2 N2 S
• SMILES: Ic1c(I)c(F)c(F)c(F)c1F.S=C(NC)NC
• 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: 12.1701 ± 0.0004 Å
• b: 7.9283 ± 0.0003 Å
• c: 14.3228 ± 0.0004 Å
• α: 90°
• β: 98.898 ± 0.001°
• γ: 90°
• Cell volume: 1365.35 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0161
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes