Information card for entry 2022137

Structure parameters

• Common name: 4,6-Dimethyl-2-pyrimidothionium bifluoride‒thiourea (1/1)
• Chemical name: 4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium bifluoride‒thiourea (1/1)
• Formula: C7 H14 F2 N4 S2
• Calculated formula: C7 H14 F2 N4 S2
• SMILES: c1(=S)[nH+]c(cc([nH]1)C)C.[F][H][F].S=C(N)N
• 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: 6.3876 ± 0.0011 Å
• b: 8.8268 ± 0.0013 Å
• c: 10.5 ± 0.002 Å
• α: 90°
• β: 99.355 ± 0.015°
• γ: 90°
• Cell volume: 584.14 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes