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Information card for entry 1557259
Preview
| Coordinates | 1557259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | r-1-Hydroxy-c-4-trinitromethy1-1,4-dihydrodibenzothiophene |
|---|---|
| Formula | C13 H9 N3 O7 S |
| Calculated formula | C13 N3 O7 S |
| SMILES | s1c2c(ccc(O)c2c2c1cccc2)C(N(=O)=O)(N(=O)=O)N(=O)=O |
| Title of publication | Regiochemistry of the Reaction between Dibenzothiophene Radical Cation and Nucleophiles or Nitrogen Dioxide |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Radner, Finn; Robinson, Ward T.; Wood, Bryan R. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1997 |
| Journal volume | 51 |
| Pages of publication | 839 - 848 |
| a | 29.207 ± 0.004 Å |
| b | 12.714 ± 0.002 Å |
| c | 19.984 ± 0.003 Å |
| α | 90° |
| β | 128.94 ± 0.01° |
| γ | 90° |
| Cell volume | 5771.9 ± 1.7 Å3 |
| Ambient diffraction temperature | 148 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| 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 |
|---|---|---|---|
| 247910 (current) | 2020-02-06 | cif/ Adding structures of 1557259 via cif-deposit CGI script. |
1557259.cif |
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