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Information card for entry 7229848
Preview
| Coordinates | 7229848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H40 N2 O4 S4 |
|---|---|
| Calculated formula | C36 H40 N2 O4 S4 |
| Title of publication | A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes. |
| Authors of publication | Cappuccino, C.; Mazzeo, P. P.; Salzillo, T.; Venuti, E.; Giunchi, A.; Della Valle, R. G.; Brillante, A.; Bettini, C.; Melucci, M.; Maini, L. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 5 |
| Pages of publication | 3630 - 3636 |
| a | 5.406 ± 0.006 Å |
| b | 5.135 ± 0.005 Å |
| c | 32.36 ± 0.03 Å |
| α | 101.877 ± 0.003° |
| β | 91.55 ± 0.003° |
| γ | 94.423 ± 0.002° |
| Cell volume | 875.6 ± 1.5 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor R(I) for significantly intense reflections | 0.0242 |
| Goodness-of-fit parameter for all reflections | 5.32527 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.775375 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229848.cif |
| 230913 | 2019-11-17 | cif/ Updating files of 7229847, 7229848 Original log message: Adding full bibliography for 7229847--7229848.cif. |
7229848.cif |
| 204681 | 2018-01-03 | cif/ Adding structures of 7229847, 7229848 via cif-deposit CGI script. |
7229848.cif |
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Users of the data should acknowledge the original authors of the
structural data.