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Information card for entry 4517396
Preview
| Coordinates | 4517396.cif |
|---|---|
| Structure factors | 4517396.hkl |
| Original paper (by DOI) | HTML |
| Formula | C37 H18 F3 N O9 P2 S |
|---|---|
| Calculated formula | C37 H18 F3 N O9 P2 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.[P+]12(N=P34c5c6Oc7c4c(Oc4c3c(Oc5ccc6)ccc4)ccc7)c3c4Oc5c2c(Oc2c1c(Oc3ccc4)ccc2)ccc5 |
| Title of publication | Bis(phosphangulene)iminium Salts. Holding on to Fullerenes with Phangs |
| Authors of publication | Alice Heskia; Thierry Maris; James D. Wuest |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2020 |
| Journal volume | 20 |
| Pages of publication | 1319 - 1327 |
| a | 13.6251 ± 0.0006 Å |
| b | 15.5532 ± 0.0006 Å |
| c | 15.146 ± 0.0006 Å |
| α | 90° |
| β | 98.224 ± 0.001° |
| γ | 90° |
| Cell volume | 3176.6 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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 |
|---|---|---|---|
| 248030 (current) | 2020-02-11 | cif/ hkl/ Adding structures of 4517396 via cif-deposit CGI script. |
4517396.cif 4517396.hkl |
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Users of the data should acknowledge the original authors of the
structural data.