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Information card for entry 1557276
Preview
| Coordinates | 1557276.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Nitronic ester |
|---|---|
| Formula | C9 H6 N2 O5 |
| Calculated formula | C9 N2 O5 |
| SMILES | O1[C@@H]2ON(=O)=C(N(=O)=O)[C@@H]2c2ccccc12.O1[C@H]2ON(=O)=C(N(=O)=O)[C@H]2c2ccccc12 |
| 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 | 9.809 ± 0.001 Å |
| b | 5.355 ± 0.001 Å |
| c | 17.1 ± 0.002 Å |
| α | 90° |
| β | 101.2 ± 0.01° |
| γ | 90° |
| Cell volume | 881.1 ± 0.2 Å3 |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| 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 |
|---|---|---|---|
| 247992 (current) | 2020-02-10 | cif/ Adding structures of 1557276 via cif-deposit CGI script. |
1557276.cif |
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