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Information card for entry 2013021
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| Coordinates | 2013021.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | phthalaldehyde |
|---|---|
| Chemical name | benzene-1,2-dicarbaldehyde |
| Formula | C8 H6 O2 |
| Calculated formula | C8 H6 O2 |
| SMILES | O=Cc1c(C=O)cccc1 |
| Title of publication | <i>o</i>- and <i>m</i>-Benzenedicarbaldehyde |
| Authors of publication | Britton, Doyle |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 11 |
| Pages of publication | o637 - o639 |
| a | 7.282 ± 0.002 Å |
| b | 13.14 ± 0.003 Å |
| c | 6.76 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 646.8 ± 0.3 Å3 |
| Cell temperature | 174 ± 2 K |
| Ambient diffraction temperature | 174 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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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