Information card for entry 7238552

Structure parameters

• Formula: C16 H32 Cl I9 N8 S4
• Calculated formula: C16 H32 Cl I9 N8 S4
• Title of publication: Stabilization of poly-iodides: structural influences of the cationic disulfides of 2-mercapto-3,4,5,6-tetrahydro-pyrimidine and 2-mercatpo-pyrimidine
• Authors of publication: Owczarzak, Anita M.; Kubicki, Maciej; Kourkoumelis, Nikolaos; Hadjikakou, Sotiris K.
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 2856
• a: 14.502 ± 0.002 Å
• b: 12.31 ± 0.002 Å
• c: 12.354 ± 0.002 Å
• α: 90°
• β: 111.59 ± 0.01°
• γ: 90°
• Cell volume: 2050.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No