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Information card for entry 4517247
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| Coordinates | 4517247.cif |
|---|---|
| Structure factors | 4517247.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyrene-12c-selenone C60 fullerene carbon disulfide |
|---|---|
| Formula | C79 H9 O3 P S2 Se |
| Calculated formula | C79 H9 O3 P S2 Se |
| SMILES | c12c3c4c5c6c1c1c7c8c6c6c9c%10c8c8c%11c%12c%10c%10c9c9c%13c%14c%10c%10c%12c%12c%15c%16c%10c%14c%10c%14c%16c%16c%15c%15c(c%11%12)c(c78)c7c1c2c1c(c%157)c%16c2c1c3c1c(c%142)c%10c%13c(c41)c9c56.[Se]=P12c3c4Oc5c2c(Oc2c1c(Oc3ccc4)ccc2)ccc5.S=C=S |
| Title of publication | Putting Fullerenes in Their Place: Cocrystallizing C60 and C70 with Phosphangulene Chalcogenides |
| Authors of publication | Alice Heskia; Thierry Maris; James D. Wuest |
| Journal of publication | Crystal growth and Design |
| Year of publication | 2019 |
| Journal volume | 19 |
| Pages of publication | 5418 |
| a | 13.0971 ± 0.0004 Å |
| b | 14.1629 ± 0.0004 Å |
| c | 13.3737 ± 0.0004 Å |
| α | 90° |
| β | 118.41 ± 0.0011° |
| γ | 90° |
| Cell volume | 2181.95 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1768 |
| Weighted residual factors for all reflections included in the refinement | 0.1824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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 |
|---|---|---|---|
| 245506 (current) | 2019-12-23 | cif/ hkl/ Adding structures of 4517247 via cif-deposit CGI script. |
4517247.cif 4517247.hkl |
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