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Information card for entry 1557277
Preview
| Coordinates | 1557277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-Trinitromethylbenzofuran |
|---|---|
| Formula | C9 H5 N3 O7 |
| Calculated formula | C9 N3 O7 |
| SMILES | o1ccc2c(cccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O |
| 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 | 7.474 ± 0.001 Å |
| b | 7.612 ± 0.001 Å |
| c | 9.658 ± 0.001 Å |
| α | 92.71 ± 0.01° |
| β | 92.25 ± 0.01° |
| γ | 104.11 ± 0.01° |
| Cell volume | 531.56 ± 0.12 Å3 |
| Ambient diffraction temperature | 168 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 | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| 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 |
|---|---|---|---|
| 247993 (current) | 2020-02-10 | cif/ Adding structures of 1557277 via cif-deposit CGI script. |
1557277.cif |
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Users of the data should acknowledge the original authors of the
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