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Information card for entry 1557275
Preview
| Coordinates | 1557275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-Nitrobenzofuran |
|---|---|
| Formula | C8 H5 N O3 |
| Calculated formula | C8 N O3 |
| SMILES | o1cc(N(=O)=O)c2ccccc12 |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XL. Regiochemistry of Trinitromethyl Attachment in the Photolysis of Benzofuran with Tetranitromethane |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Gonzales-Luque, Remedios; Hartshorn, Chris M.; Hartshorn, Michael P.; Merchan, Manuela; Robinson, Ward T.; Roos, Bjorn O.; Vallance, Claire; Wood, Bryan R. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1997 |
| Journal volume | 51 |
| Pages of publication | 984 - 999 |
| a | 6.511 ± 0.002 Å |
| b | 6.846 ± 0.002 Å |
| c | 8.819 ± 0.002 Å |
| α | 71.36 ± 0.03° |
| β | 70.79 ± 0.02° |
| γ | 73.54 ± 0.03° |
| Cell volume | 344.7 ± 0.18 Å3 |
| Ambient diffraction temperature | 153 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 | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| 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 |
|---|---|---|---|
| 247991 (current) | 2020-02-10 | cif/ Adding structures of 1557275 via cif-deposit CGI script. |
1557275.cif |
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Users of the data should acknowledge the original authors of the
structural data.