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Information card for entry 4107181
Preview
| Coordinates | 4107181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H15 N O2 S |
|---|---|
| Calculated formula | C21 H15 N O2 S |
| SMILES | S(=O)(=O)(c1cc(c2ncccc2)ccc1)c1cc2ccccc2cc1 |
| Title of publication | Ruthenium-Catalyzed Meta Sulfonation of 2-Phenylpyridines |
| Authors of publication | Ourida Saidi; Jameel Marafie; Araminta E. W. Ledger; Po Man Liu; Mary F. Mahon; Gabriele Kociok-Köhn; Michael K. Whittlesey; Christopher G. Frost |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 19298 - 19301 |
| a | 8.297 ± 0.0012 Å |
| b | 17.003 ± 0.0019 Å |
| c | 12.099 ± 0.0016 Å |
| α | 90° |
| β | 100.028 ± 0.009° |
| γ | 90° |
| Cell volume | 1680.8 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1046 |
| Residual factor for significantly intense reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.1759 |
| Weighted residual factors for all reflections included in the refinement | 0.1977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4107181.cif |
| 178817 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/71. |
4107181.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4107181.cif |
| 54832 | 2012-04-29 | cif/ Adding structures of 4107181 via cif-deposit CGI script. |
4107181.cif |
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Users of the data should acknowledge the original authors of the
structural data.