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Information card for entry 1557350
Preview
| Coordinates | 1557350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,4,5-Trimethyl-l-trinitromethylbenzene |
|---|---|
| Formula | C10 H11 N3 O6 |
| Calculated formula | C10 N3 O6 |
| SMILES | O=N(=O)C(N(=O)=O)(N(=O)=O)c1cc(c(c(c1)C)C)C |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of 'Double' Adducts Including Nitronic Esters |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Young, Dawson A. W. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 29 - 47 |
| a | 9.602 ± 0.002 Å |
| b | 7.528 ± 0.002 Å |
| c | 16.923 ± 0.003 Å |
| α | 90° |
| β | 99.88 ± 0.03° |
| γ | 90° |
| Cell volume | 1205.1 ± 0.5 Å3 |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248319 (current) | 2020-02-20 | cif/ Adding structures of 1557350 via cif-deposit CGI script. |
1557350.cif |
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