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Information card for entry 1548663
Preview
| Coordinates | 1548663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H33 O6 P3 |
|---|---|
| Calculated formula | C36 H33 O6 P3 |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(O)(O)O |
| 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 | 12.8859 ± 0.0007 Å |
| b | 16.1958 ± 0.0008 Å |
| c | 16.3976 ± 0.0011 Å |
| α | 87.898 ± 0.005° |
| β | 88.392 ± 0.005° |
| γ | 66.732 ± 0.005° |
| Cell volume | 3141.3 ± 0.3 Å3 |
| Cell temperature | 122.97 ± 0.11 K |
| Ambient diffraction temperature | 122.97 ± 0.11 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0867 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.193 |
| Weighted residual factors for all reflections included in the refinement | 0.2023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205136 (current) | 2018-01-13 | cif/ Adding structures of 1548663 via cif-deposit CGI script. |
1548663.cif |
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Users of the data should acknowledge the original authors of the
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