Information card for entry 7028684

Structure parameters

• Formula: C5 H11 I N2 O S
• Calculated formula: C5 H11 I N2 O S
• SMILES: [I-].s1c(N)[n+](C)c(c1)C.O
• 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: 7.053 ± 0.0004 Å
• b: 8.5003 ± 0.0005 Å
• c: 8.6957 ± 0.0005 Å
• α: 114.89 ± 0.005°
• β: 91.954 ± 0.005°
• γ: 99.007 ± 0.005°
• Cell volume: 464.16 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No