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Information card for entry 2312672
Preview
| Coordinates | 2312672.cif |
|---|---|
| Structure factors | 2312672.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,6-Bis(pyridin-2-yl)-1,2,4,5-tetrazine–4-nitrobenzenesulfonamide (1/1) |
|---|---|
| Formula | C18 H14 N8 O4 S |
| Calculated formula | C18 H14 N8 O4 S |
| Title of publication | X-ray studies of three 3,6-bis(pyridin-2-yl)-1,2,4,5-tetrazine cocrystals: an unexpected molecular conformation stabilized by hydrogen bonds. |
| Authors of publication | Wzgarda-Raj, Kinga; Dominikowska, Justyna; Wojtulewski, Sławomir; Rybarczyk-Pirek, Agnieszka J |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 2 |
| Pages of publication | 52 - 60 |
| a | 10.8081 ± 0.0003 Å |
| b | 13.0756 ± 0.0004 Å |
| c | 15.672 ± 0.0003 Å |
| α | 100.946 ± 0.002° |
| β | 107.154 ± 0.002° |
| γ | 110.429 ± 0.002° |
| Cell volume | 1874.13 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1476 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295686 (current) | 2024-10-31 | cif/ hkl/ Adding structures of 2312670, 2312671, 2312672 via cif-deposit CGI script. |
2312672.cif 2312672.hkl |
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Users of the data should acknowledge the original authors of the
structural data.