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Information card for entry 1557556
Preview
| Coordinates | 1557556.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-Trinitromethyldibenzofuran |
|---|---|
| Formula | C13 H7 N3 O7 |
| Calculated formula | C13 N3 O7 |
| SMILES | o1c2cc(ccc2c2ccccc12)C(N(=O)=O)(N(=O)=O)N(=O)=O |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XXX. Product Isolation and Identification in the Photochemical Reaction of Dibenzofuran |
| Authors of publication | Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Wood, Bryan R. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1996 |
| Journal volume | 50 |
| Pages of publication | 587 - 595 |
| a | 12.296 ± 0.004 Å |
| b | 6.893 ± 0.004 Å |
| c | 16.337 ± 0.006 Å |
| α | 90° |
| β | 108.83 ± 0.01° |
| γ | 90° |
| Cell volume | 1310.6 ± 1 Å3 |
| Ambient diffraction temperature | 163 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| 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 |
|---|---|---|---|
| 249192 (current) | 2020-03-09 | cif/ Adding structures of 1557556 via cif-deposit CGI script. |
1557556.cif |
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