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Information card for entry 2100713
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| Coordinates | 2100713.cif |
|---|---|
| Structure factors | 2100713.hkl |
| Original IUCr paper | HTML |
| Common name | salicylaldoxime |
|---|---|
| Chemical name | 2-hydroxybenzaldehyde oxime |
| Formula | C7 H7 N O2 |
| Calculated formula | C7 H7 N O2 |
| SMILES | ON=Cc1c(cccc1)O |
| Title of publication | Effect of pressure on the crystal structure of salicylaldoxime-I, and the structure of salicylaldoxime-II at 5.93GPa |
| Authors of publication | P. A. Wood; R. S. Forgan; D. Henderson; S. Parsons; E. Pidcock; P. A. Tasker; J. E. Warren |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 6 |
| Pages of publication | 1099 - 1111 |
| a | 7.677 ± 0.003 Å |
| b | 5.7731 ± 0.0008 Å |
| c | 12.159 ± 0.003 Å |
| α | 90° |
| β | 110.62 ± 0.02° |
| γ | 90° |
| Cell volume | 504.4 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| 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 | 0.1534 |
| Residual factor for significantly intense reflections | 0.1253 |
| Weighted residual factors for all reflections | 0.2752 |
| Weighted residual factors for significantly intense reflections | 0.2513 |
| Weighted residual factors for all reflections included in the refinement | 0.2752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8169 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
structural data.