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Information card for entry 2239468
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| Coordinates | 2239468.cif |
|---|---|
| Structure factors | 2239468.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(4-Fluorophenyl)-2-(4-methylphenyl)-3-methylsulfanyl-1-benzofuran |
|---|---|
| Formula | C22 H17 F O S |
| Calculated formula | C22 H17 F O S |
| SMILES | CSc1c(oc2c1cc(cc2)c1ccc(cc1)F)c1ccc(cc1)C |
| Title of publication | 5-(4-Fluorophenyl)-2-(4-methylphenyl)-3-methylsulfanyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o258 |
| a | 17.897 ± 0.006 Å |
| b | 10.753 ± 0.003 Å |
| c | 17.775 ± 0.005 Å |
| α | 90° |
| β | 98.541 ± 0.018° |
| γ | 90° |
| Cell volume | 3382.8 ± 1.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239468.cif 2239468.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239468.cif 2239468.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239468.cif 2239468.hkl |
| 110751 | 2014-04-19 | cif/ hkl/ Adding structures of 2239468 via cif-deposit CGI script. |
2239468.cif 2239468.hkl |
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Users of the data should acknowledge the original authors of the
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