Information card for entry 2022136

Structure parameters

• Common name: 4,6-Dimethyl-2-pyrimidonium iodide‒urea (1/1)
• Chemical name: 4,6-Dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium iodide‒urea (1/1)
• Formula: C7 H13 I N4 O2
• Calculated formula: C7 H13 I N4 O2
• SMILES: [I-].O=C(N)N.O=c1[nH+]c(cc([nH]1)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: 8.772 ± 0.001 Å
• b: 11.5579 ± 0.001 Å
• c: 14.07 ± 0.0016 Å
• α: 90°
• β: 127.378 ± 0.007°
• γ: 90°
• Cell volume: 1133.6 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0336
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes