Information card for entry 2011690

Structure parameters

• Chemical name: 4-Diethylamino-6-methylamino-5-nitropyrimidinium chloride monohydrate
• Formula: C9 H18 Cl N5 O3
• Calculated formula: C9 H18 Cl N5 O3
• SMILES: [n+]1cnc(c(c1NC)N(=O)(=O))N(CC)CC.[Cl-].O
• Title of publication: Metabolic pathways of dithiocarbamates from laboratory powder diffraction data
• Authors of publication: Chernyshev, Vladimir V.; Paseshnichenko, Ksenia A.; Makarov, Vadim A.; Sonneveld, Eduard J.; Schenk, Hendrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 72 - 75
• a: 10.271 ± 0.003 Å
• b: 6.836 ± 0.0002 Å
• c: 19.642 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Goodness-of-fit parameter for all reflections: 2.86
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No