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Information card for entry 1548664
Preview
| Coordinates | 1548664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 O4 P2 |
|---|---|
| Calculated formula | C19 H20 O4 P2 |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(O)(O)C |
| Title of publication | P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor |
| Authors of publication | Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2018 |
| a | 17.0211 ± 0.0002 Å |
| b | 12.4999 ± 0.00013 Å |
| c | 18.018 ± 0.0003 Å |
| α | 90° |
| β | 106.364 ± 0.0014° |
| γ | 90° |
| Cell volume | 3678.26 ± 0.09 Å3 |
| Cell temperature | 123.01 ± 0.1 K |
| Ambient diffraction temperature | 123.01 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205137 (current) | 2018-01-13 | cif/ Adding structures of 1548664 via cif-deposit CGI script. |
1548664.cif |
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