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Information card for entry 2020843
Preview
| Coordinates | 2020843.cif |
|---|---|
| Structure factors | 2020843.hkl |
| Original IUCr paper | HTML |
| Common name | A646 (Breton2016) |
|---|---|
| Chemical name | 4-Methyl-1-[4-methyl-3,5-dioxo-2-(2,4,6-trimethylphenyl)-1,2,4-triazolidin-1-yl]-2-(2,4,6-trimethylphenyl)-1,2,4-triazolidine-3,5-dione |
| Formula | C24 H28 N6 O4 |
| Calculated formula | C24 H28 N6 O4 |
| Title of publication | Computational, ^1^H NMR, and X-ray structural studies on 1-arylurazole tetrazane dimers |
| Authors of publication | Martin, Kenneth L.; Breton, Gary W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| a | 9.1077 ± 0.0007 Å |
| b | 13.5893 ± 0.0011 Å |
| c | 19.476 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2410.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199556 (current) | 2017-08-05 | cif/ hkl/ Adding structures of 2020843 via cif-deposit CGI script. |
2020843.cif 2020843.hkl |
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Users of the data should acknowledge the original authors of the
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