Information card for entry 2232629

Structure parameters

• Chemical name: <i>N</i>'-[6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]\ butanohydrazide
• Formula: C11 H16 N8 O
• Calculated formula: C11 H16 N8 O
• SMILES: O=C(NNc1nnc(nn1)n1nc(cc1C)C)CCC
• Title of publication: <i>N</i>'-[6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]butanohydrazide
• Authors of publication: Yan, Qi-Dong; Xu, Feng; Xu, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3339
• a: 10.977 ± 0.003 Å
• b: 7.688 ± 0.002 Å
• c: 15.887 ± 0.005 Å
• α: 90°
• β: 99.798 ± 0.005°
• γ: 90°
• Cell volume: 1321.2 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes