Information card for entry 7028678

Structure parameters

• Formula: C4 H16 Cl I5 N8 S4
• Calculated formula: C4 H16 Cl I5 N8 S4
• SMILES: C(=[NH2+])(SSC(=[NH2+])N)N.[I-].[I-](I)I.[Cl-].C(=[NH2+])(SSC(=[NH2+])N)N.[I-]
• 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: 9.6516 ± 0.0003 Å
• b: 9.7546 ± 0.0002 Å
• c: 13.823 ± 0.0005 Å
• α: 90°
• β: 109.653 ± 0.004°
• γ: 90°
• Cell volume: 1225.59 ± 0.07 ų
• Cell temperature: 129.9 ± 0.2 K
• Ambient diffraction temperature: 129.9 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No