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Information card for entry 4517248
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| Coordinates | 4517248.cif |
|---|---|
| Structure factors | 4517248.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyrene-12c-thione C60 fullerene carbon disulfide |
|---|---|
| Formula | C79 H9 O3 P S3 |
| Calculated formula | C79 H9 O3 P S3 |
| SMILES | c12c3c4c5c6c1c1c7c8c6c6c9c%10c8c8c7c7c%11c%12c8c8c%10c%10c%13c%14c8c%12c8c%12c%14c%14c%15c%16c%12c%12c%17c%18c%16c%16c(c3c%18c3c2c1c7c(c%173)c%11c8%12)c4c1c(c%15%16)c(c(c1c56)c9%10)c%13%14.S=P12c3c4Oc5c1c(Oc1c2c(Oc3ccc4)ccc1)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 | 13.0898 ± 0.0008 Å |
| b | 14.0998 ± 0.0009 Å |
| c | 13.3595 ± 0.0008 Å |
| α | 90° |
| β | 118.467 ± 0.003° |
| γ | 90° |
| Cell volume | 2167.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1201 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| 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 |
|---|---|---|---|
| 245507 (current) | 2019-12-23 | cif/ hkl/ Adding structures of 4517248 via cif-deposit CGI script. |
4517248.cif 4517248.hkl |
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Users of the data should acknowledge the original authors of the
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