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Information card for entry 2021478
Preview
| Coordinates | 2021478.cif |
|---|---|
| Structure factors | 2021478.hkl |
| Original IUCr paper | HTML |
| Common name | 3b |
|---|---|
| Chemical name | Dibenzyl [(3-chlorophenyl)(hydroxy)methyl]phosphonate |
| Formula | C21 H20 Cl O4 P |
| Calculated formula | C21 H20 Cl O4 P |
| SMILES | P(=O)(OCc1ccccc1)(OCc1ccccc1)[C@H](O)c1cc(Cl)ccc1 |
| Title of publication | The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates |
| Authors of publication | Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 10.4239 ± 0.0008 Å |
| b | 7.8757 ± 0.0005 Å |
| c | 12.0461 ± 0.0007 Å |
| α | 90° |
| β | 103.775 ± 0.007° |
| γ | 90° |
| Cell volume | 960.49 ± 0.11 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213617 (current) | 2019-02-13 | cif/ hkl/ Adding structures of 2021477, 2021478, 2021479, 2021480, 2021481, 2021482, 2021483 via cif-deposit CGI script. |
2021478.cif 2021478.hkl |
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Users of the data should acknowledge the original authors of the
structural data.