Information card for entry 7028681

Structure parameters

• Formula: C2 H10 Br2 N4 O S2
• Calculated formula: C2 H10 Br2 N4 O S2
• SMILES: S(C(=[NH2+])N)SC(=[NH2+])N.[Br-].O.[Br-]
• 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: 8.6389 ± 0.0011 Å
• b: 5.0436 ± 0.0006 Å
• c: 12.3817 ± 0.0016 Å
• α: 90°
• β: 99.551 ± 0.012°
• γ: 90°
• Cell volume: 532.01 ± 0.12 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No