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Information card for entry 2021828
Preview
| Coordinates | 2021828.cif |
|---|---|
| Structure factors | 2021828.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Nitrophenol‒1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (2:1) |
|---|---|
| Formula | C20 H26 N6 O6 |
| Calculated formula | C20 H26 N6 O6 |
| SMILES | N12CCN3CN(C1)CCN(C2)C3.N(=O)(=O)c1cc(O)ccc1.N(=O)(=O)c1cc(O)ccc1 |
| 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 | 26.159 ± 0.003 Å |
| b | 6.4931 ± 0.0004 Å |
| c | 12.807 ± 0.0014 Å |
| α | 90° |
| β | 106.338 ± 0.008° |
| γ | 90° |
| Cell volume | 2087.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
2021828.cif 2021828.hkl |
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Users of the data should acknowledge the original authors of the
structural data.