Information card for entry 2022139

Structure parameters

• Common name: 4,6-Dimethyl-2-pyrimidothionium iodide
• Chemical name: 4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium iodide
• Formula: C6 H9 I N2 S
• Calculated formula: C6 H9 I N2 S
• SMILES: c1(=S)[nH+]c(cc([nH]1)C)C.[I-]
• Title of publication: Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides
• Authors of publication: Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 468 - 475
• a: 8.7198 ± 0.0014 Å
• b: 15.095 ± 0.003 Å
• c: 7.0716 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 930.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes