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Information card for entry 2235899
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| Coordinates | 2235899.cif |
|---|---|
| Structure factors | 2235899.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-3-(3-fluorophenylsulfinyl)-2-methyl-1-benzofuran |
|---|---|
| Formula | C15 H10 Br F O2 S |
| Calculated formula | C15.006 H10 Br F O2 S |
| Title of publication | 5-Bromo-3-(3-fluorophenylsulfinyl)-2-methyl-1-benzofuran |
| Authors of publication | Choi, Hong Dae; Seo, Pil Ja; Lee, Uk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2491 |
| a | 13.0488 ± 0.0004 Å |
| b | 11.1874 ± 0.0003 Å |
| c | 9.9295 ± 0.0003 Å |
| α | 90° |
| β | 105.709 ± 0.002° |
| γ | 90° |
| Cell volume | 1395.39 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0696 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (current) | 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 2/23/58. |
2235899.cif 2235899.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. |
2235899.cif 2235899.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235899.cif 2235899.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235899.cif 2235899.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235899.cif 2235899.hkl |
| 65975 | 2012-09-06 | cif/ Adding structures of 2235899 via cif-deposit CGI script. |
2235899.cif |
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Users of the data should acknowledge the original authors of the
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