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Information card for entry 1557316
Preview
| Coordinates | 1557316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,4-Dimethoxy-2-trinitromethylnaphthalene |
|---|---|
| Formula | C13 H11 N3 O8 |
| Calculated formula | C13 N3 O8 |
| SMILES | O(c1c(cc(OC)c2ccccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O)C |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XLI. Addition Ipso to a Methoxy Group and the Effect of Methanol in the Photochemical Reaction between 1,4-Dimethoxynaphthalene and Tetranitromethane |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Thompson, Rewi S.; Robinson, Ward T. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1997 |
| Journal volume | 51 |
| Pages of publication | 1066 - 1077 |
| a | 7.378 ± 0.003 Å |
| b | 9.562 ± 0.002 Å |
| c | 9.976 ± 0.002 Å |
| α | 83.74 ± 0.01° |
| β | 78.33 ± 0.03° |
| γ | 82.99 ± 0.03° |
| Cell volume | 681.5 ± 0.3 Å3 |
| Ambient diffraction temperature | 158 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| 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 |
|---|---|---|---|
| 248150 (current) | 2020-02-14 | cif/ Adding structures of 1557316 via cif-deposit CGI script. |
1557316.cif |
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