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Information card for entry 2241487
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| Coordinates | 2241487.cif |
|---|---|
| Structure factors | 2241487.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(Thiophen-3-yl)ethyl pyrene-1-carboxylate |
|---|---|
| Formula | C23 H16 O2 S |
| Calculated formula | C23 H16 O2 S |
| Title of publication | Crystal structure of 2-(thiophen-3-yl)ethyl pyrene-1-carboxylate |
| Authors of publication | Valderrama-García, Bianca X.; Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David; Rivera, Ernesto |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o926 - o927 |
| a | 12.02 ± 0.009 Å |
| b | 7.576 ± 0.006 Å |
| c | 18.521 ± 0.014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1687 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241487.cif 2241487.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241487.cif 2241487.hkl |
| 174737 | 2016-01-22 | cif/ hkl/ Adding structures of 2241487 via cif-deposit CGI script. |
2241487.cif 2241487.hkl |
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Users of the data should acknowledge the original authors of the
structural data.