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Information card for entry 2242292
Preview
| Coordinates | 2242292.cif |
|---|---|
| Structure factors | 2242292.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-1,4-Bis[(trimethylsilyl)oxy]cyclohexa-2,5-diene-1,4-dicarbonitrile |
|---|---|
| Formula | C14 H22 N2 O2 Si2 |
| Calculated formula | C14 H22 N2 O2 Si2 |
| SMILES | [Si](OC1(C#N)C=CC(O[Si](C)(C)C)(C=C1)C#N)(C)(C)C |
| Title of publication | Crystal structure oftrans-1,4-bis[(trimethylsilyl)oxy]cyclohexa-2,5-diene-1,4-dicarbonitrile |
| Authors of publication | Glöcklhofer, Florian; Fröhlich, Johannes; Stöger, Berthold; Weil, Matthias |
| Journal of publication | Acta Crystallographica Section E Structure Reports Online |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | 77 |
| a | 8.077 ± 0.0005 Å |
| b | 11.2234 ± 0.0006 Å |
| c | 9.4377 ± 0.0006 Å |
| α | 90° |
| β | 97.7087 ± 0.0019° |
| γ | 90° |
| Cell volume | 847.81 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0364 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0414 |
| Weighted residual factors for all reflections included in the refinement | 0.0418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.38 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242292.cif 2242292.hkl |
| 199943 | 2017-08-25 | cif/ hkl/ Adding structures of 2242292 via cif-deposit CGI script. |
2242292.cif 2242292.hkl |
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Users of the data should acknowledge the original authors of the
structural data.