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Information card for entry 4342627
Preview
| Coordinates | 4342627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H12 O2 S |
|---|---|
| Calculated formula | C13 H12 O2 S |
| SMILES | S(=O)(c1c(cccc1)O)Cc1ccccc1 |
| Title of publication | Enantioselective Syntheses of Sulfoxides in Octahedral Ruthenium(II) Complexes via a Chiral-at-Metal Strategy. |
| Authors of publication | Li, Zheng-Zheng; Wen, A-Hao; Yao, Su-Yang; Ye, Bao-Hui |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 6 |
| Pages of publication | 2726 - 2733 |
| a | 6.745 ± 0.0002 Å |
| b | 7.3199 ± 0.0002 Å |
| c | 23.921 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1181.04 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4342627.cif |
| 179529 | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/26. |
4342627.cif |
| 134778 | 2015-04-04 | cif/ Updating files of 4342627, 4342628, 4342629, 4342630 Original log message: Adding full bibliography for 4342627--4342630.cif. |
4342627.cif |
| 133026 | 2015-03-05 | cif/ Adding structures of 4342627 via cif-deposit CGI script. |
4342627.cif |
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Users of the data should acknowledge the original authors of the
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