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Information card for entry 1558575
Preview
| Coordinates | 1558575.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cis-2,6-Dimethyl-1-nitro-4-trinitromethyl-1,4-dihydronaphthalene |
|---|---|
| Formula | C13 H12 N4 O8 |
| Calculated formula | C13 N4 O8 |
| SMILES | O=N(=O)c1c(cc(c2cc(ccc12)C)C(N(=O)=O)(N(=O)=O)N(=O)=O)C |
| Title of publication | Photochemical Nitration by Tetranitromethane. Part XXI. The Regiochemistry of Nitrito‒Trinitromethyl and Nitro‒Trinitromethyl Addition to 2,6-Dimethylnaphthalene |
| Authors of publication | Calvert, Jane L.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 917 - 928 |
| a | 6.58 ± 0.001 Å |
| b | 7.7 ± 0.002 Å |
| c | 15.225 ± 0.003 Å |
| α | 80.44 ± 0.03° |
| β | 89.95 ± 0.03° |
| γ | 75.96 ± 0.03° |
| Cell volume | 737.3 ± 0.3 Å3 |
| Ambient diffraction temperature | 130 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 | 0.045 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| 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 |
|---|---|---|---|
| 254229 (current) | 2020-07-13 | cif/ Adding structures of 1558575 via cif-deposit CGI script. |
1558575.cif |
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