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Information card for entry 2104974
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| Coordinates | 2104974.cif |
|---|---|
| Structure factors | 2104974.hkl |
| Original IUCr paper | HTML |
| Common name | 2,3-dichlorobenzaldehyde |
|---|---|
| Formula | C7 H4 Cl2 O |
| Calculated formula | C7 H4 Cl2 O |
| SMILES | Clc1c(cccc1Cl)C=O |
| Title of publication | Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers |
| Authors of publication | Solanko, Katarzyna A.; Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | 437 - 445 |
| a | 3.7888 ± 0.0003 Å |
| b | 13.7784 ± 0.0015 Å |
| c | 13.0368 ± 0.0015 Å |
| α | 90° |
| β | 90.979 ± 0.005° |
| γ | 90° |
| Cell volume | 680.47 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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