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Information card for entry 4517236
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| Coordinates | 4517236.cif |
|---|---|
| Structure factors | 4517236.hkl |
| Original paper (by DOI) | HTML |
| Common name | phosphangulene selenide |
|---|---|
| Chemical name | 4,8,12-Trioxa-12c-phosphadibenzo[cd,mn]pyrene 12c-selenide |
| Formula | C18 H9 O3 P Se |
| Calculated formula | C18 H9 O3 P Se |
| SMILES | [Se]=P12c3c4Oc5c2c(Oc2c1c(Oc3ccc4)ccc2)ccc5 |
| Title of publication | Foiling Normal Patterns of Crystallization by Design. Polymorphism of Phosphangulene Chalcogenides |
| Authors of publication | Alice Heskia; Thierry Maris; James D. Wuest |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2019 |
| Journal volume | 19 |
| Pages of publication | 5390 - 5406 |
| a | 14.1307 ± 0.0008 Å |
| b | 6.9551 ± 0.0004 Å |
| c | 29.079 ± 0.002 Å |
| α | 90° |
| β | 90.359 ± 0.002° |
| γ | 90° |
| Cell volume | 2857.8 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1756 |
| Weighted residual factors for all reflections included in the refinement | 0.1774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245444 (current) | 2019-12-20 | cif/ hkl/ Adding structures of 4517236 via cif-deposit CGI script. |
4517236.cif 4517236.hkl |
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Users of the data should acknowledge the original authors of the
structural data.