Information card for entry 2233928

Structure parameters

• Chemical name: (3,6-Dimethyl-1,2,4,5-tetrazine-1,4-diyl)bis[(morpholin-4-yl)methanone]
• Formula: C14 H22 N6 O4
• Calculated formula: C14 H22 N6 O4
• SMILES: N1N(C(=NN(C=1C)C(=O)N1CCOCC1)C)C(=O)N1CCOCC1
• Title of publication: (3,6-Dimethyl-1,2,4,5-tetrazine-1,4-diyl)bis[(morpholin-4-yl)methanone]
• Authors of publication: Sun, Na-Bo; Guo, Yan-Mei; Rao, Guo-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o681
• a: 15.285 ± 0.003 Å
• b: 6.5977 ± 0.0014 Å
• c: 16.729 ± 0.004 Å
• α: 90°
• β: 106.576 ± 0.003°
• γ: 90°
• Cell volume: 1616.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes