Information card for entry 2204792

Structure parameters

• Chemical name: 1,5-Dimethyl-1,2,4,5-tetrazinane-3,6-dione
• Formula: C4 H8 N4 O2
• Calculated formula: C4 H8 N4 O2
• Title of publication: 1,5-Dimethyl-1,2,4,5-tetrazinane-3,6-dione
• Authors of publication: Mills, Allison M.; Wu, Jian-Zhong; Bouwman, Elisabeth; Reedijk, Jan; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2485 - o2487
• a: 7.6861 ± 0.0003 Å
• b: 10.8182 ± 0.0004 Å
• c: 7.8238 ± 0.0003 Å
• α: 90°
• β: 91.469 ± 0.0016°
• γ: 90°
• Cell volume: 650.33 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes