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Information card for entry 1567502
Preview
| Coordinates | 1567502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H22 N6 O4 |
|---|---|
| Calculated formula | C32 H22 N6 O4 |
| SMILES | O=c1oc2c(c3NN=C(Cc13)c1ncccc1)cccc2.O=c1oc2c(c3NN=C(Cc13)c1ncccc1)cccc2 |
| Title of publication | Intramolecular tetrazine-acryloyl cycloaddition: chemistry and applications |
| Authors of publication | Hamsath, Akil; Lederberg, Oren L.; Cui, Qi; Shieh, Meg; Lam, Yannie; Brummett, Brock J.; Xu, Shi; Robinson, Jerome R.; Xian, Ming |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 11.0961 ± 0.0004 Å |
| b | 9.9627 ± 0.0003 Å |
| c | 22.3275 ± 0.0006 Å |
| α | 90° |
| β | 94.43 ± 0.001° |
| γ | 90° |
| Cell volume | 2460.87 ± 0.13 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277328 (current) | 2022-08-20 | cif/ Adding structures of 1567502 via cif-deposit CGI script. |
1567502.cif |
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Users of the data should acknowledge the original authors of the
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