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Information card for entry 2244094
Preview
| Coordinates | 2244094.cif |
|---|---|
| Structure factors | 2244094.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-<i>tert</i>-Butyl-4-methylphenol–\ 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (2/1) |
|---|---|
| Formula | C30 H48 N4 O2 |
| Calculated formula | C30 H48 N4 O2 |
| Title of publication | First hydrogen-bonded adduct of sterically hindered 2-<i>tert</i>-butyl-4-methylphenol (TBMP) with 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (TATD) <i>via</i> coupling of classical hydrogen bonds and C—H···π non-covalent interactions |
| Authors of publication | Rivera, Augusto; Ríos-Motta, Jaime; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 11.4741 ± 0.001 Å |
| b | 7.677 ± 0.0005 Å |
| c | 17.2226 ± 0.0014 Å |
| α | 90° |
| β | 108.166 ± 0.006° |
| γ | 90° |
| Cell volume | 1441.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275502 (current) | 2022-05-18 | cif/ hkl/ Adding structures of 2244094 via cif-deposit CGI script. |
2244094.cif 2244094.hkl |
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