Information card for entry 7227474

Structure parameters

• Chemical name: 3-(4-phenoxyphenyl)-6-(p-tolyl)-1,2,4,5-tetrazine
• Formula: C24 H22 N4 O
• Calculated formula: C24 H22 N4 O
• SMILES: O(c1ccc(Cc2nnc(nn2)Cc2ccc(C)cc2)cc1)Cc1ccccc1
• Title of publication: Synthesis of tetrazines from gem-difluoroalkenes under aerobic conditions at room temperature
• Authors of publication: Fang, Zheng; Hu, Wen-Li; Liu, De-Yong; Yu, Chu-Yi; Hu, Xiang-Guo
• Journal of publication: Green Chem.
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1299
• a: 44.778 ± 0.005 Å
• b: 5.5195 ± 0.0006 Å
• c: 8.2452 ± 0.0009 Å
• α: 90°
• β: 93.029 ± 0.009°
• γ: 90°
• Cell volume: 2035 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1254
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.2688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No