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Information card for entry 2021430
Preview
| Coordinates | 2021430.cif |
|---|---|
| Structure factors | 2021430.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-Phenyl-5,6-dihydro-4<i>H</i>-benzo[<i>c</i>][1,2]oxaselenole-7-carbaldehyde |
|---|---|
| Formula | C14 H12 O Se2 |
| Calculated formula | C14 H12 O Se2 |
| SMILES | [Se]1[Se]C=C2C1=C(C=O)CC(C2)c1ccccc1 |
| Title of publication | Hypervalent organoselenium compounds stabilized by intramolecular coordination: synthesis and crystal structures |
| Authors of publication | Venkateshwaran, Krishnan; Deka, Rajesh; Raju, Saravanan; Singh, Harkesh B.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| a | 7.1083 ± 0.0002 Å |
| b | 13.8408 ± 0.0003 Å |
| c | 12.5601 ± 0.0004 Å |
| α | 90° |
| β | 92.663 ± 0.002° |
| γ | 90° |
| Cell volume | 1234.39 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1404 |
| Weighted residual factors for all reflections included in the refinement | 0.1469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212759 (current) | 2018-12-25 | cif/ hkl/ Adding structures of 2021429, 2021430 via cif-deposit CGI script. |
2021430.cif 2021430.hkl |
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Users of the data should acknowledge the original authors of the
structural data.