Information card for entry 7238550

Structure parameters

• Formula: C4 H5 I2 N2 S
• Calculated formula: C4 H5 I2 N2 S
• 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: 8.2469 ± 0.0002 Å
• b: 11.3129 ± 0.0002 Å
• c: 10.3137 ± 0.0002 Å
• α: 90°
• β: 106.79 ± 0.01°
• γ: 90°
• Cell volume: 921.21 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0241
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No