Information card for entry 2227447

Structure parameters

• Chemical name: <i>N</i>-Ethyl-6-ethylamino-4-oxo-1,3,5-triazin-2-aminium chloride
• Formula: C7 H14 Cl N5 O
• Calculated formula: C7 H14 Cl N5 O
• SMILES: [Cl-].O=c1[nH+]c(nc([nH]1)NCC)NCC
• Title of publication: <i>N</i>-Ethyl-6-ethylamino-4-oxo-1,3,5-triazin-2-aminium chloride (Oxysimazine·HCl)
• Authors of publication: Brown, J. Emery; Baughman, Russell G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2481
• a: 8.2804 ± 0.0005 Å
• b: 14.593 ± 0.0009 Å
• c: 17.9924 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.1 ± 0.2 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
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes