Information card for entry 7227475

Structure parameters

• Chemical name: 3,6-bis(4-bromophenyl)-1,2,4,5-tetrazine
• Formula: C16 H12 Br2 N4
• Calculated formula: C16 H12 Br2 N4
• SMILES: Brc1ccc(Cc2nnc(nn2)Cc2ccc(Br)cc2)cc1
• 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: 4.8044 ± 0.0003 Å
• b: 34.603 ± 0.003 Å
• c: 9.8785 ± 0.0007 Å
• α: 90°
• β: 100.443 ± 0.007°
• γ: 90°
• Cell volume: 1615.1 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No