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Information card for entry 2241905
Preview
| Coordinates | 2241905.cif |
|---|---|
| Structure factors | 2241905.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,3,6,8-Tetraazatricyclo[4.3.1.1^3,8^]undecane–4-chloro-3,5-dimethylphenol (1/2) |
|---|---|
| Formula | C23 H32 Cl2 N4 O2 |
| Calculated formula | C23 H32 Cl2 N4 O2 |
| SMILES | N12CCN3CN(C2)CN(C1)C3.Clc1c(cc(O)cc1C)C.Clc1c(cc(O)cc1C)C |
| Title of publication | Mechanochemical synthesis and crystal structure of a 1:2 co-crystal of 1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (TATU) and 4-chloro-3,5-dimethylphenol |
| Authors of publication | Rivera, Augusto; Rojas, Jicli José; Sadat-Bernal, John; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 1651 - 1653 |
| a | 14.517 ± 0.0008 Å |
| b | 7.6178 ± 0.0004 Å |
| c | 22.1756 ± 0.0011 Å |
| α | 90° |
| β | 101.824 ± 0.004° |
| γ | 90° |
| Cell volume | 2400.3 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0595 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2241905.cif 2241905.hkl |
| 187572 | 2016-10-26 | cif/ hkl/ Adding structures of 2241905 via cif-deposit CGI script. |
2241905.cif 2241905.hkl |
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Users of the data should acknowledge the original authors of the
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