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Information card for entry 2021826
Preview
| Coordinates | 2021826.cif |
|---|---|
| Structure factors | 2021826.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Nitrophenol‒1,3,5,7-tetraazatricyclo[3.3.1.1^3,7^]decane‒water (2:1:1) |
|---|---|
| Formula | C18 H24 N6 O7 |
| Calculated formula | C18 H24 N6 O7 |
| SMILES | N12CN3CN(C1)CN(C3)C2.Oc1cc(N(=O)=O)ccc1.Oc1cc(N(=O)=O)ccc1.O |
| Title of publication | Mechanochemical synthesis and X-ray structural characterization of three 3-nitrophenol cocrystals with three aminal cage azaadamantanes: the role of the stereoelectronic effect on intermolecular hydrogen-bonding patterns |
| Authors of publication | Rivera, Augusto; Rojas, Jicli José; Sadat-Bernal, John; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| a | 10.6765 ± 0.0006 Å |
| b | 28.819 ± 0.003 Å |
| c | 6.8163 ± 0.0004 Å |
| α | 90° |
| β | 104.395 ± 0.005° |
| γ | 90° |
| Cell volume | 2031.4 ± 0.3 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.238 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 232465 (current) | 2019-11-23 | cif/ hkl/ Adding structures of 2021826, 2021827, 2021828 via cif-deposit CGI script. |
2021826.cif 2021826.hkl |
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Users of the data should acknowledge the original authors of the
structural data.