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Information card for entry 2101876
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| Coordinates | 2101876.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Pentachlorotolune |
|---|---|
| Formula | C7 H3 Cl5 |
| Calculated formula | C7 Cl5 |
| Title of publication | Pentachlorotoluene: Rotational and Compositional Disorder |
| Authors of publication | Brock, C. P.; Fu, Y. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 613 - 619 |
| a | 8.09 ± 0.0008 Å |
| b | 3.8472 ± 0.0004 Å |
| c | 14.883 ± 0.002 Å |
| α | 90° |
| β | 91.73 ± 0.01° |
| γ | 90° |
| Cell volume | 463.01 ± 0.09 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1512 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections | 0.1611 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Goodness-of-fit parameter for all reflections | 1.175 |
| Goodness-of-fit parameter for significantly intense reflections | 1.404 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.