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Information card for entry 1557293
Preview
| Coordinates | 1557293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-(2-((3-nitropyridin-2-yl)disulfaneyl)ethyl)-1,2,4,5-tetrazin-3-amine |
|---|---|
| Formula | C9 H9 N7 O2 S2 |
| Calculated formula | C9 H9 N7 O2 S2 |
| SMILES | S(Sc1ncccc1N(=O)=O)CCNc1nncnn1 |
| Title of publication | 3-Bromotetrazine: labelling of macromolecules via monosubstituted bifunctional s-tetrazines |
| Authors of publication | Schnell, Simon D.; Hoff, Lukas V.; Panchagnula, Advaita; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Sieber, Simon; Linden, Anthony; Gademann, Karl |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 3042 - 3047 |
| a | 17.7417 ± 0.0003 Å |
| b | 6.22991 ± 0.00009 Å |
| c | 23.2377 ± 0.0003 Å |
| α | 90° |
| β | 93.9389 ± 0.0013° |
| γ | 90° |
| Cell volume | 2562.38 ± 0.07 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257409 (current) | 2020-10-06 | cif/ Updating files of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 Original log message: Adding full bibliography for 1557290--1557295.cif. |
1557293.cif |
| 250253 | 2020-04-05 | cif/ Updating files of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 Original log message: Adding full bibliography for 1557290--1557295.cif. |
1557293.cif |
| 248019 | 2020-02-11 | cif/ Adding structures of 1557290, 1557291, 1557292, 1557293, 1557294, 1557295 via cif-deposit CGI script. |
1557293.cif |
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Users of the data should acknowledge the original authors of the
structural data.