Information card for entry 2021022

Structure parameters

• Common name: 2-amino-5-bromo-4-hydroxy-6-methylpyrimidinium hydrogensulfate
• Chemical name: 2-amino-5-bromo-4-oxy-6-methylpyrimidinium hydrogensulfate
• Formula: C5 H8 Br N3 O5 S
• Calculated formula: C5 H8 Br N3 O5 S
• SMILES: Brc1c([nH+]c(N)[nH]c1=O)C.S(=O)(=O)([O-])O
• Title of publication: Supramolecular architectures in cytosinium 6-chloronicotinate monohydrate and 5-bromo-6-methylisocytosinium hydrogen sulfate
• Authors of publication: Swinton Darious, Robert; Jasmine, Nithianantham Jeeva; Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 16.1671 ± 0.0004 Å
• b: 4.8786 ± 0.0001 Å
• c: 12.0863 ± 0.0003 Å
• α: 90°
• β: 96.026 ± 0.002°
• γ: 90°
• Cell volume: 948.01 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes