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Information card for entry 4123678
Preview
| Coordinates | 4123678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 P Se2 |
|---|---|
| Calculated formula | C13 H13 P Se2 |
| SMILES | [Se]1P([Se]c2cccc3cccc1c23)C(C)C |
| Title of publication | Unusual intermolecular "through-space" j couplings in p-se heterocycles. |
| Authors of publication | Sanz Camacho, Paula; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Green, Timothy F. G.; Yates, Jonathan R.; Dawson, Daniel M.; Woollins, J. Derek; Ashbrook, Sharon E. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6172 - 6175 |
| a | 7.6709 ± 0.0017 Å |
| b | 9.404 ± 0.002 Å |
| c | 10.484 ± 0.002 Å |
| α | 106.421 ± 0.008° |
| β | 104.69 ± 0.007° |
| γ | 106.308 ± 0.008° |
| Cell volume | 649.1 ± 0.2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0444 |
| Weighted residual factors for all reflections included in the refinement | 0.0467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123678.cif |
| 138250 | 2015-06-05 | cif/ Updating files of 4123677, 4123678 Original log message: Adding full bibliography for 4123677--4123678.cif. |
4123678.cif |
| 136800 | 2015-05-18 | cif/ Adding structures of 4123678 via cif-deposit CGI script. |
4123678.cif |
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Users of the data should acknowledge the original authors of the
structural data.