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Information card for entry 4121360
Preview
| Coordinates | 4121360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 O4 |
|---|---|
| Calculated formula | C16 H16 O4 |
| SMILES | O(c1c2c(cc(OC)c1O)CCc1cccc(O)c21)C |
| Title of publication | Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts |
| Authors of publication | Javier Carreras; Gopinadhanpillai Gopakumar; Liangu Gu; Ana Gimeno; Pawel Linowski; Jekaterina Petuškova; Walter Thiel; Manuel Alcarazo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18815 - 18823 |
| a | 18.7373 ± 0.0019 Å |
| b | 7.5768 ± 0.0008 Å |
| c | 20.604 ± 0.002 Å |
| α | 90° |
| β | 114.173 ± 0.002° |
| γ | 90° |
| Cell volume | 2668.6 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0825 |
| Residual factor for significantly intense reflections | 0.0783 |
| Weighted residual factors for significantly intense reflections | 0.2149 |
| Weighted residual factors for all reflections included in the refinement | 0.2178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121360.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4121360.cif |
| 107564 | 2014-03-20 | cif/ Adding structures of 4121360 via cif-deposit CGI script. |
4121360.cif |
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Users of the data should acknowledge the original authors of the
structural data.