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Information card for entry 2102125
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| Coordinates | 2102125.cif |
|---|---|
| Structure factors | 2102125.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-dichlorobenzonitrile |
|---|---|
| Formula | C7 H3 Cl2 N |
| Calculated formula | C7 H3 Cl2 N |
| SMILES | N#Cc1c(Cl)cccc1Cl |
| Title of publication | Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile |
| Authors of publication | Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 5 |
| Pages of publication | 822 - 827 |
| a | 18.0525 ± 0.0008 Å |
| b | 20.7374 ± 0.001 Å |
| c | 3.8334 ± 0.0002 Å |
| α | 90° |
| β | 101.143 ± 0.001° |
| γ | 90° |
| Cell volume | 1408.02 ± 0.12 Å3 |
| Cell temperature | 172 ± 2 K |
| Ambient diffraction temperature | 172 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for all reflections | 0.081 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Goodness-of-fit parameter for all reflections | 1.02 |
| Goodness-of-fit parameter for significantly intense reflections | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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