Information card for entry 2011688

Structure parameters

• Chemical name: 6-Dimethylamino-5-nitropyrimidin-4-yl diethyldithiocarbamate
• Formula: C11 H17 N5 O2 S2
• Calculated formula: C11 H17 N5 O2 S2
• SMILES: n1cnc(c(c1N(C)C)N(=O)=O)SC(=S)N(CC)CC
• 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: 20.013 ± 0.006 Å
• b: 13.456 ± 0.003 Å
• c: 11.424 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3076.4 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Goodness-of-fit parameter for all reflections: 3.22
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No