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Information card for entry 2230212
Preview
| Coordinates | 2230212.cif |
|---|---|
| Structure factors | 2230212.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-2,2'-(Thiane-2,6-diyl)bis[1-(4-bromophenyl)ethanone] |
|---|---|
| Formula | C21 H20 Br2 O2 S |
| Calculated formula | C21 H20 Br2 O2 S |
| SMILES | Brc1ccc(cc1)C(=O)C[C@H]1S[C@H](CCC1)CC(=O)c1ccc(Br)cc1 |
| Title of publication | <i>rac</i>-2,2'-(Thiane-2,6-diyl)bis[1-(4-bromophenyl)ethanone] |
| Authors of publication | Liu, Li-Qiang; Yang, Jing-Kui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1047 |
| a | 6.484 ± 0.004 Å |
| b | 12.97 ± 0.005 Å |
| c | 13.076 ± 0.004 Å |
| α | 71.14 ± 0.03° |
| β | 79.45 ± 0.04° |
| γ | 79.52 ± 0.04° |
| Cell volume | 1014.1 ± 0.8 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1023 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230212.cif 2230212.hkl |
| 181224 | 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 2/23/02. |
2230212.cif 2230212.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. |
2230212.cif 2230212.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230212.cif 2230212.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. | 2230212.cif 2230212.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230212.cif 2230212.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230212.cif 2230212.hkl |
| 20293 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230212 via cif-deposit CGI script. |
2230212.cif |
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Users of the data should acknowledge the original authors of the
structural data.