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Information card for entry 2241492
Preview
| Coordinates | 2241492.cif |
|---|---|
| Structure factors | 2241492.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-Bis{[4-(acetylsulfanyl)phenyl]ethynyl}azulene |
|---|---|
| Formula | C30 H20 O2 S2 |
| Calculated formula | C30 H20 O2 S2 |
| SMILES | S(c1ccc(C#Cc2cc(c3cccccc23)C#Cc2ccc(SC(=O)C)cc2)cc1)C(=O)C |
| Title of publication | Crystal structure of 1,3-bis{[4-(acetylsulfanyl)phenyl]ethynyl}azulene |
| Authors of publication | Förster, Sebastian; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1099 - o1100 |
| a | 13.7674 ± 0.0003 Å |
| b | 8.9849 ± 0.0002 Å |
| c | 19.7586 ± 0.0004 Å |
| α | 90° |
| β | 104.022 ± 0.001° |
| γ | 90° |
| Cell volume | 2371.29 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2241492.cif 2241492.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241492.cif 2241492.hkl |
| 174743 | 2016-01-22 | cif/ hkl/ Adding structures of 2241492 via cif-deposit CGI script. |
2241492.cif 2241492.hkl |
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Users of the data should acknowledge the original authors of the
structural data.