Information card for entry 2021120

Structure parameters

• Chemical name: 4-({2-[6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]hydrazin-1-ylidene}methyl)phenol
• Formula: C14 H14 N8 O
• Calculated formula: C14 H14 N8 O
• SMILES: n1n(c(cc1C)C)c1nnc(nn1)N/N=C/c1ccc(O)cc1
• Title of publication: Synthesis, crystal structure and thermal properties of an unsymmetrical 1,2,4,5-tetrazine energetic derivative
• Authors of publication: Chen, Xiang; Zhang, Cong; Bai, Yang; Guo, Zhaoqi; Yao, Yanru; Song, Jirong; Ma, Haixia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• a: 5.8043 ± 0.0016 Å
• b: 31.562 ± 0.009 Å
• c: 7.898 ± 0.002 Å
• α: 90°
• β: 95.86 ± 0.006°
• γ: 90°
• Cell volume: 1439.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0961
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes