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Information card for entry 1557685
Preview
| Coordinates | 1557685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,4,6-trimethy1-1-(2',2',2'-trinitroethyl)-benzene |
|---|---|
| Formula | C11 H13 N3 O6 |
| Calculated formula | C11 N3 O6 |
| SMILES | O=N(=O)C(N(=O)=O)(N(=O)=O)Cc1c(cc(cc1C)C)C |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XXXIII. Adduct Formation in the Photochemical Reactions of 1,2,4,5- and 1,2,3,5-Tetramethylbenzene |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Fulton, Karen L.; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 991 - 1008 |
| a | 13.399 ± 0.006 Å |
| b | 9.217 ± 0.004 Å |
| c | 20.976 ± 0.008 Å |
| α | 90° |
| β | 99.56 ± 0.03° |
| γ | 90° |
| Cell volume | 2554.5 ± 1.9 Å3 |
| Ambient diffraction temperature | 158 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 | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.23 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249834 (current) | 2020-03-30 | cif/ Adding structures of 1557685 via cif-deposit CGI script. |
1557685.cif |
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