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Information card for entry 2241527
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| Coordinates | 2241527.cif |
|---|---|
| Structure factors | 2241527.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-[6-(Pyridin-2-yl)-1,2,4,5-tetrazin-3-yl]pyridin-3-amine monohydrate |
|---|---|
| Formula | C12 H11 N7 O |
| Calculated formula | C12 H11 N7 O |
| SMILES | c1(ccc(c2nnc(c3ccccn3)nn2)nc1)N.O |
| Title of publication | 6-[6-(Pyridin-2-yl)-1,2,4,5-tetrazin-3-yl]pyridin-3-amine monohydrate |
| Authors of publication | Broichhagen, Johannes; Klingl, Yvonne E.; Trauner, Dirk; Mayer, Peter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 238 - 240 |
| a | 7.5488 ± 0.0004 Å |
| b | 21.4944 ± 0.0014 Å |
| c | 7.8936 ± 0.0005 Å |
| α | 90° |
| β | 111.717 ± 0.0019° |
| γ | 90° |
| Cell volume | 1189.88 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241527.cif 2241527.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241527.cif 2241527.hkl |
| 175187 | 2016-01-28 | cif/ hkl/ Adding structures of 2241527 via cif-deposit CGI script. |
2241527.cif 2241527.hkl |
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Users of the data should acknowledge the original authors of the
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