Information card for entry 2235150

Structure parameters

• Chemical name: <i>N</i>^1^,<i>N</i>^4^,3,6-Tetramethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
• Formula: C8 H14 N6 O2
• Calculated formula: C8 H14 N6 O2
• SMILES: O=C(N1N=C(N(N=C1C)C(=O)NC)C)NC
• Title of publication: <i>N</i>^1^,<i>N</i>^4^,3,6-Tetramethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
• Authors of publication: Sun, Na-Bo; Rao, Guo-Wu; Shen, Qun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1841 - o1842
• a: 9.0002 ± 0.0017 Å
• b: 12.045 ± 0.002 Å
• c: 12.357 ± 0.002 Å
• α: 118.386 ± 0.002°
• β: 101.701 ± 0.003°
• γ: 99.494 ± 0.003°
• Cell volume: 1099.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes