Information card for entry 2238758

Structure parameters

• Chemical name: 6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3(2<i>H</i>)-one
• Formula: C7 H8 N6 O
• Calculated formula: C7 H8 N6 O
• SMILES: O=c1[nH]nc(n2nc(cc2C)C)nn1
• Title of publication: 6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3(2<i>H</i>)-one
• Authors of publication: Suponitsky, Kyrill Yu.; Chernyshev, Victor M.; Mazharova, Anna G.; Palysaeva, Nadezhda V.; Sheremetev, Aleksei B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1630 - o1631
• a: 12.1431 ± 0.0011 Å
• b: 12.6551 ± 0.0012 Å
• c: 5.3907 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 828.4 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No