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Information card for entry 1515588
Preview
| Coordinates | 1515588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H16 S4 |
|---|---|
| Calculated formula | C40 H16 S4 |
| SMILES | c1cc2c(s1)c1c3c4c2c2ccccc2c2c4c4c5c3c(c3c1scc3)c1ccccc1c5c1c(c4c3c2ccs3)scc1 |
| Title of publication | Shape-shifting in contorted dibenzotetrathienocoronenes |
| Authors of publication | Chiu, Chien-Yang; Kim, Bumjung; Gorodetsky, Alon A.; Sattler, Wesley; Wei, Sujun; Sattler, Aaron; Steigerwald, Michael; Nuckolls, Colin |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 1480 |
| a | 3.822 ± 0.0007 Å |
| b | 13.266 ± 0.002 Å |
| c | 13.858 ± 0.002 Å |
| α | 118.434 ± 0.002° |
| β | 93.312 ± 0.003° |
| γ | 94.22 ± 0.003° |
| Cell volume | 612.74 ± 0.17 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1474 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515588.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515588.cif |
| 111875 | 2014-04-28 | cif/ Adding structures of 1515588, 1515589, 1515590, 1515591 via cif-deposit CGI script. |
1515588.cif |
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Users of the data should acknowledge the original authors of the
structural data.