Information card for entry 2022138

Structure parameters

• Common name: 4,6-Dimethyl-2-pyrimidothionium bromide
• Chemical name: 4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium bromide
• Formula: C6 H9 Br N2 S
• Calculated formula: C6 H9 Br N2 S
• SMILES: [Br-].S=C1[NH+]=C(C=C(N1)C)C
• 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: 8.4675 ± 0.0011 Å
• b: 14.9142 ± 0.0019 Å
• c: 6.8814 ± 0.0009 Å
• α: 90°
• β: 101.575 ± 0.01°
• γ: 90°
• Cell volume: 851.35 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes