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Information card for entry 1558438
Preview
| Coordinates | 1558438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-Methyl-3-(4-nitrophenyl)-1,2,4-oxadiazole |
|---|---|
| Formula | C9 H7 N3 O3 |
| Calculated formula | C9 N3 O3 |
| SMILES | O=N(=O)c1ccc(cc1)c1nc(on1)C |
| Title of publication | Photochemical Nitration by Tetranitromethane. XV. Formation of Adducts and their Secondary Products in the Photochemical Reaction between Benzene and Tetranitromethane |
| Authors of publication | Eberson, Lennart; Calvert, Jane L.; Hartshorn, Michael P.; Robinson, Ward T. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 347 - 355 |
| a | 7.083 ± 0.003 Å |
| b | 7.336 ± 0.002 Å |
| c | 10.107 ± 0.003 Å |
| α | 76.47 ± 0.01° |
| β | 72.38 ± 0.01° |
| γ | 69.28 ± 0.02° |
| Cell volume | 463.4 ± 0.3 Å3 |
| Ambient diffraction temperature | 183 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 | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| 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 |
|---|---|---|---|
| 253535 (current) | 2020-06-29 | cif/ Adding structures of 1558438 via cif-deposit CGI script. |
1558438.cif |
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Users of the data should acknowledge the original authors of the
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