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Information card for entry 1557423
Preview
| Coordinates | 1557423.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-Methoxy-4-methyl-r-3-nitro-c-6-trinitro-methylcyclohexa-1,4-diene |
|---|---|
| Formula | C9 H10 N4 O9 |
| Calculated formula | C9 N4 O8 |
| SMILES | O(C1=C[C@H](N(=O)=O)C(=C[C@@H]1C(N=O)(N(=O)=O)N(=O)=O)C)C |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XXVII. Adduct Formation in the Photochemical Reaction of 4-Methylanisole. Solvent and Temperature Effects on the Regiochemistry of Reaction of the Radical Cation of 4-Methylanisole |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 122 - 131 |
| a | 6.786 ± 0.001 Å |
| b | 11.817 ± 0.005 Å |
| c | 16.18 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1297.5 ± 0.6 Å3 |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| 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 |
|---|---|---|---|
| 248588 (current) | 2020-03-02 | cif/ Adding structures of 1557423 via cif-deposit CGI script. |
1557423.cif |
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