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Information card for entry 4110902
Preview
| Coordinates | 4110902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H6 N2 Se |
|---|---|
| Calculated formula | C4 H6 N2 Se |
| SMILES | [Se]=C1N(C=CN1)C |
| Title of publication | Synthesis and Structural Characterization of 1-Mesityl-1,3-dihydro-imidazole-2-selone and Bis(1-mesitylimidazol-2-yl)diselenide: Experimental Evidence That the Selone Is More Stable Than the Selenol Tautomer |
| Authors of publication | Victoria K. Landry; Mao Minoura; Keliang Pang; Daniela Buccella; Bryte V. Kelly; Gerard Parkin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 12490 - 12497 |
| a | 6.682 ± 0.0005 Å |
| b | 15.0829 ± 0.0012 Å |
| c | 17.919 ± 0.0014 Å |
| α | 90° |
| β | 96.524 ± 0.001° |
| γ | 90° |
| Cell volume | 1794.3 ± 0.2 Å3 |
| Cell temperature | 243 ± 2 K |
| Ambient diffraction temperature | 243 ± 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110902.cif |
| 178880 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09. |
4110902.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110902.cif |
| 59909 | 2012-06-14 | cif/ Adding structures of 4110902 via cif-deposit CGI script. |
4110902.cif |
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Users of the data should acknowledge the original authors of the
structural data.