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Information card for entry 8000251
Preview
| Coordinates | 8000251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H80 O4 S4 |
|---|---|
| Calculated formula | C60 H80 O4 S4 |
| Title of publication | DFT-assisted polymorph identification from lattice Raman fingerprinting |
| Authors of publication | Bedoya-Martinez, Natalia; Schrode, Benedikt; Jones, Andrew O.F.; Salzillo, Tommaso; Ruzie, Christian; Demitri, Nicola; Geerts, Yves H.; Venuti, Elisabetta; Della Valle, Raffaele Guido; Zojer, Egbert; Resel, Roland |
| Journal of publication | The Journal of Physical Chemistry Letters |
| Year of publication | 2017 |
| Journal volume | 8 |
| Pages of publication | 3690 - 3395 |
| a | 31.056 ± 0.006 Å |
| b | 7.663 ± 0.002 Å |
| c | 5.996 ± 0.001 Å |
| α | 90° |
| β | 94.18 ± 0.03° |
| γ | 90° |
| Cell volume | 1423.1 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1465 |
| Residual factor for significantly intense reflections | 0.0951 |
| Weighted residual factors for significantly intense reflections | 0.2388 |
| Weighted residual factors for all reflections included in the refinement | 0.2835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000251.cif |
| 201247 | 2017-09-25 | cif/ Adding structures of 8000251 via cif-deposit CGI script. |
8000251.cif |
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Users of the data should acknowledge the original authors of the
structural data.