Information card for entry 7028685

Structure parameters

• Formula: C4 H9 I3 N4 S
• Calculated formula: C4 H9 I3 N4 S
• SMILES: [I-](I)I.s1nc([n+](c1N)C)NC
• Title of publication: Fundamental chemistry of iodine. The reaction of di-iodine towards thiourea and its methyl-derivative: formation of aminothiazoles and aminothiadiazoles through dicationic disulfides.
• Authors of publication: Biesiada, M.; Kourkoumelis, N.; Kubicki, M.; Owczarzak, A. M.; Balas, V.; Hadjikakou, S. K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4790 - 4806
• a: 12.6402 ± 0.0004 Å
• b: 13.777 ± 0.0008 Å
• c: 14.1348 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2461.49 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No