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Information card for entry 2100447
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| Coordinates | 2100447.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Tetrachlorobenzene - alpha polymorph |
|---|---|
| Formula | C6 H2 Cl4 |
| Calculated formula | C6 H2 Cl4 |
| SMILES | Clc1cc(Cl)c(cc1Cl)Cl |
| Title of publication | Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene |
| Authors of publication | Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 2 |
| Pages of publication | 287 - 295 |
| a | 3.8016 ± 0.0005 Å |
| b | 10.6369 ± 0.0015 Å |
| c | 9.4866 ± 0.0013 Å |
| α | 92.072 ± 0.002° |
| β | 98.966 ± 0.002° |
| γ | 96.52 ± 0.002° |
| Cell volume | 375.91 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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