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Information card for entry 2006223
Preview
| Coordinates | 2006223.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2,5-diaziridinyl-3-phenylquinone |
|---|---|
| Formula | C16 H14 N2 O2 |
| Calculated formula | C16 H14 N2 O2 |
| SMILES | O=C1C(=C(C(=O)C(=C1)N1CC1)c1ccccc1)N1CC1 |
| Title of publication | 2,5-Diaziridinyl-3-phenyl-<i>p</i>-benzoquinone |
| Authors of publication | Hargreaves, Rob H. J.; Mayalarp, Stephen P.; Butler, John; Lee, Moses; Pennington, William T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 6 |
| Pages of publication | 749 - 751 |
| a | 5.0997 ± 0.0009 Å |
| b | 9.174 ± 0.001 Å |
| c | 28.375 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1327.5 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for all reflections | 0.1226 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Goodness-of-fit parameter for all reflections | 0.861 |
| Goodness-of-fit parameter for significantly intense reflections | 1.029 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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