Information card for entry 7219303

Structure parameters

• Formula: C14 H11 N5
• Calculated formula: C14 H11 N5
• SMILES: c1cccc(c2nnc(c3ccc(cc3)C)nn2)n1
• Title of publication: Novel 3,6-Unsymmetrically Disubstituted-1,2,4,5-Tetrazines: S-Induced One-Pot Synthesis, Properties and Theoretical Study
• Authors of publication: Li, chen; Ge, Haixia; Yin, Bing; She, Mengyao; Liu, Ping; Li, Xiangdong; Li, Jianli
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.781 ± 0.004 Å
• b: 8.473 ± 0.003 Å
• c: 24.554 ± 0.009 Å
• α: 90°
• β: 91.214 ± 0.006°
• γ: 90°
• Cell volume: 2450.4 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1507
• 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: No