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Information card for entry 2203590
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| Coordinates | 2203590.cif |
|---|---|
| Structure factors | 2203590.hkl |
| Original IUCr paper | HTML |
| Chemical name | Indan-1,2-dione 2-oxime |
|---|---|
| Formula | C9 H7 N O2 |
| Calculated formula | C9 H7 N O2 |
| SMILES | C1(=O)C(=N\O)\Cc2c1cccc2 |
| Title of publication | An instance of tandem hydrogen bonding: the geometry of indan-1,2-dione 2-oxime in the solid state |
| Authors of publication | Hartung, Jens; Špehar, Kristina; Svoboda, Ingrid; Fuess, Hartmut |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 5 |
| Pages of publication | o752 - o753 |
| a | 6.169 ± 0.002 Å |
| b | 5.41 ± 0.002 Å |
| c | 22.606 ± 0.004 Å |
| α | 90° |
| β | 95.97 ± 0.02° |
| γ | 90° |
| Cell volume | 750.4 ± 0.4 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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