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Information card for entry 2237789
Preview
| Coordinates | 2237789.cif |
|---|---|
| Structure factors | 2237789.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-6-(4-Chlorophenyl)-4-[(2-cyano-3-phenylallyl)sulfanyl]-2,2-difluoro-3-phenyl-1,3,2-oxazaborinin-3-ium-2-uide |
|---|---|
| Formula | C25 H18 B Cl F2 N2 O S |
| Calculated formula | C25 H18 B Cl F2 N2 O S |
| SMILES | Clc1ccc(cc1)C1=CC(SCC(=C\c2ccccc2)\C#N)=[N](c2ccccc2)[B](F)(F)O1 |
| Title of publication | (<i>E</i>)-6-(4-Chlorophenyl)-4-[(2-cyano-3-phenylallyl)sulfanyl]-2,2-difluoro-3-phenyl-1,3,2-oxazaborinin-3-ium-2-uide |
| Authors of publication | Li, Ming; Wang, Shu-Wen; Wen, Li-Rong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o648 |
| a | 9.6996 ± 0.0019 Å |
| b | 16.29 ± 0.003 Å |
| c | 14.168 ± 0.003 Å |
| α | 90° |
| β | 98.71 ± 0.03° |
| γ | 90° |
| Cell volume | 2212.8 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| 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. |
2237789.cif 2237789.hkl |
| 181299 | 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 2/23/77. |
2237789.cif 2237789.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. |
2237789.cif 2237789.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237789.cif 2237789.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237789.cif 2237789.hkl |
| 86453 | 2013-07-11 | cif/ Adding structures of 2237789 via cif-deposit CGI script. |
2237789.cif |
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Users of the data should acknowledge the original authors of the
structural data.