Information card for entry 2022447

Structure parameters

• Chemical name: 2-Amino-4-methyl-1,3-thiazol-3-ium iodide‒1,1,2,2-tetraiodoethene (2/3)
• Formula: C14 H14 I14 N4 S2
• Calculated formula: C14 H14 I14 N4 S2
• SMILES: C(=C(I)I)(I)I.C(=C(I)I)(I)I.[I-].s1c([nH+]c(c1)C)N.c1([nH+]c(cs1)C)N.C(=C(I)I)(I)I.[I-]
• 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: 7.813 ± 0.004 Å
• b: 30.677 ± 0.012 Å
• c: 9.085 ± 0.005 Å
• α: 90°
• β: 113.429 ± 0.015°
• γ: 90°
• Cell volume: 1998 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0202
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.0378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes