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Information card for entry 2241251
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| Coordinates | 2241251.cif |
|---|---|
| Structure factors | 2241251.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]dodecane; 4-nitrophenol |
|---|---|
| Formula | C19 H24 N6 O6 |
| Calculated formula | C19 H24 N6 O6 |
| SMILES | N12CCN3CN(C1)CN(C2)C3.N(=O)(=O)c1ccc(O)cc1.N(=O)(=O)c1ccc(O)cc1 |
| Title of publication | Crystal structure of the 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (TATU)–4-nitrophenol (1/2) adduct: the role of anomeric effect in the formation of a second hydrogen-bond interaction |
| Authors of publication | Rivera, Augusto; Osorio, Héctor Jairo; Uribe, Juan Manuel; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1356 - 1360 |
| a | 5.8818 ± 0.0002 Å |
| b | 11.9426 ± 0.0004 Å |
| c | 28.782 ± 0.0013 Å |
| α | 90° |
| β | 94.252 ± 0.003° |
| γ | 90° |
| Cell volume | 2016.2 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.042 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
2241251.cif 2241251.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241251.cif 2241251.hkl |
| 169844 | 2015-10-29 | cif/ hkl/ Adding structures of 2241251 via cif-deposit CGI script. |
2241251.cif 2241251.hkl |
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Users of the data should acknowledge the original authors of the
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