Information card for entry 2236616

Structure parameters

• Common name: 2-methylthioperimidiniumiodide
• Chemical name: 2-Methylsulfanyl-1<i>H</i>-perimidin-3-ium iodide
• Formula: C12 H11 I N2 S
• Calculated formula: C12 H11 I N2 S
• SMILES: [I-].S(C)c1[nH]c2cccc3c2c([nH+]1)ccc3
• Title of publication: 2-Methylsulfanyl-1<i>H</i>-perimidin-3-ium iodide
• Authors of publication: Ghorbani, Mohammad Hassan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2605
• a: 7.0107 ± 0.0014 Å
• b: 8.8968 ± 0.0018 Å
• c: 19.52 ± 0.004 Å
• α: 90°
• β: 95.9 ± 0.03°
• γ: 90°
• Cell volume: 1211.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0837
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes