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Information card for entry 2021827
Preview
| Coordinates | 2021827.cif |
|---|---|
| Structure factors | 2021827.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Nitrophenol‒1,3,6,8-tetraazatricyclo[4.3.1.1^3,8^]undecane (2:1) |
|---|---|
| Formula | C19 H24 N6 O6 |
| Calculated formula | C19 H24 N6 O6 |
| 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 | 7.2053 ± 0.0007 Å |
| b | 25.253 ± 0.002 Å |
| c | 6.5134 ± 0.0006 Å |
| α | 90° |
| β | 120.939 ± 0.006° |
| γ | 90° |
| Cell volume | 1016.52 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 8 |
| Hermann-Mauguin space group symbol | C 1 m 1 |
| Hall space group symbol | C -2y |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
2021827.cif 2021827.hkl |
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Users of the data should acknowledge the original authors of the
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