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Information card for entry 2006954
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| Coordinates | 2006954.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Ortho bis(selenocyanatato)xylene |
|---|---|
| Chemical name | αα'-diselenocyanatorthoxylene |
| Formula | C10 H8 N2 Se2 |
| Calculated formula | C10 H8 N2 Se2 |
| SMILES | [Se](Cc1c(cccc1)C[Se]C#N)C#N |
| Title of publication | αα'-Diselenocyanato-<i>ortho</i>-xylene |
| Authors of publication | McWhinnie, Sean L.W.; Brooks, Adam B.; Abrahams, Isaac |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 1 |
| Pages of publication | 126 - 128 |
| a | 8.06 ± 0.002 Å |
| b | 5.9206 ± 0.0009 Å |
| c | 22.638 ± 0.006 Å |
| α | 90° |
| β | 91.99 ± 0.03° |
| γ | 90° |
| Cell volume | 1079.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for all reflections | 0.1327 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Goodness-of-fit parameter for all reflections | 0.986 |
| Goodness-of-fit parameter for significantly intense reflections | 1.066 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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