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Information card for entry 2241734
Preview
| Coordinates | 2241734.cif |
|---|---|
| Structure factors | 2241734.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1<i>H</i>-imidazol-3-ium |
|---|---|
| Formula | C10 H10 N2 O3 |
| Calculated formula | C10 H10 N2 O3 |
| SMILES | O=C1C(=n2c([nH]c(c2)C)CC)C(=O)C1=O |
| Title of publication | Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxocyclobut-1-en-1-yl)-1<i>H</i>-imidazol-3-ium |
| Authors of publication | Korkmaz, Ufuk; Bulut, Iclal; Bulut, Ahmet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 998 - 1001 |
| a | 4.794 ± 0.0004 Å |
| b | 14.412 ± 0.0009 Å |
| c | 14.536 ± 0.0009 Å |
| α | 90° |
| β | 93.848 ± 0.006° |
| γ | 90° |
| Cell volume | 1002.04 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1642 |
| Residual factor for significantly intense reflections | 0.0801 |
| Weighted residual factors for significantly intense reflections | 0.184 |
| Weighted residual factors for all reflections included in the refinement | 0.2469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183846 (current) | 2016-06-23 | cif/ hkl/ Adding structures of 2241734 via cif-deposit CGI script. |
2241734.cif 2241734.hkl |
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Users of the data should acknowledge the original authors of the
structural data.