Information card for entry 1567502
| 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 |
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https://www.crystallography.net/1567502.html
