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Information card for entry 7054169
Preview
| Coordinates | 7054169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,5-bis(p-methylphenylethynyl)thiophene |
|---|---|
| Formula | C22 H16 S |
| Calculated formula | C22 H16 S |
| SMILES | s1c(ccc1C#Cc1ccc(C)cc1)C#Cc1ccc(C)cc1 |
| Title of publication | Synthesis, photophysics and molecular structures of luminescent 2,5-bis(phenylethynyl)thiophenes (BPETs) |
| Authors of publication | Siddle, Jamie S.; Ward, Richard M.; Collings, Jonathan C.; Rutter, Simon R.; Porrés, Laurent; Applegarth, Lucas; Beeby, Andrew; Batsanov, Andrei S.; Thompson, Amber L.; Howard, Judith A. K.; Boucekkine, Abdou; Costuas, Karine; Halet, Jean-François; Marder, Todd B. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 6 |
| Pages of publication | 841 - 851 |
| a | 16.0717 ± 0.0015 Å |
| b | 5.0902 ± 0.0005 Å |
| c | 21.2336 ± 0.0019 Å |
| α | 90° |
| β | 112.217 ± 0.01° |
| γ | 90° |
| Cell volume | 1608.1 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054169.cif |
| 180095 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/41. |
7054169.cif |
| 132186 | 2015-02-21 | cif/7/05/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7054168, 7054169, 7054170, 7054171. |
7054169.cif |
| 132183 | 2015-02-21 | cif/7/05/41/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7054168, 7054169, 7054170, 7054171. |
7054169.cif |
| 113442 | 2014-05-12 | cif/ Adding structures of 7054168, 7054169, 7054170, 7054171 via cif-deposit CGI script. |
7054169.cif |
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