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Information card for entry 1557781
Preview
| Coordinates | 1557781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1-Methoxy-4-trinitromethylnaphthalene |
|---|---|
| Formula | C12 H9 N3 O7 |
| Calculated formula | C11.5 N3 O7 |
| SMILES | O(c1ccc(c2ccccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O)C |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XXII. Adducts as Precursors of Nitro Substitution Products from the Photolysis of 1-Methoxynaphthalene‒Tetranitromethane, Dehydrodimer Formation and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1-Methoxynaphthalene |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1995 |
| Journal volume | 49 |
| Pages of publication | 253 - 264 |
| a | 10.245 ± 0.002 Å |
| b | 13.647 ± 0.002 Å |
| c | 18.168 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2540.1 ± 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 | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| 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 |
|---|---|---|---|
| 250670 (current) | 2020-04-11 | cif/ Adding structures of 1557781 via cif-deposit CGI script. |
1557781.cif |
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