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Information card for entry 7227475
Preview
Coordinates | 7227475.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3,6-bis(4-bromophenyl)-1,2,4,5-tetrazine |
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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 Å3 |
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 |
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