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Information card for entry 2244009
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| Coordinates | 2244009.cif |
|---|---|
| Structure factors | 2244009.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Methylphenyl)-1<i>H</i>-perimidine hemihydrate |
|---|---|
| Formula | C18 H15 N2 O0.5 |
| Calculated formula | C18 H15 N2 O0.5 |
| Title of publication | Syntheses and crystal structures of 2-(<i>p</i>-tolyl)-1<i>H</i>-perimidine hemihydrate and 1-methyl-2-(<i>p</i>-tolyl)-1<i>H</i>-perimidine |
| Authors of publication | Kalle, Paulina; Tatarin, Sergei V.; Kiseleva, Marina A.; Zakharov, Alexander Yu.; Smirnov, Daniil E.; Bezzubov, Stanislav I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 7.2131 ± 0.0002 Å |
| b | 13.8648 ± 0.0005 Å |
| c | 53.4532 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5345.8 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 70 |
| Hermann-Mauguin space group symbol | F d d d :2 |
| Hall space group symbol | -F 2uv 2vw |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272052 (current) | 2022-01-15 | cif/ hkl/ Adding structures of 2244009, 2244010 via cif-deposit CGI script. |
2244009.cif 2244009.hkl |
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Users of the data should acknowledge the original authors of the
structural data.