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Information card for entry 2021479
Preview
| Coordinates | 2021479.cif |
|---|---|
| Structure factors | 2021479.hkl |
| Original IUCr paper | HTML |
| Common name | 3a |
|---|---|
| Chemical name | Dibenzyl [hydroxy(2-nitrophenyl)methyl]phosphonate |
| Formula | C21 H20 N O6 P |
| Calculated formula | C21 H20 N O6 P |
| SMILES | P(=O)(OCc1ccccc1)(OCc1ccccc1)C(O)c1ccccc1N(=O)=O |
| 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 | 10.0795 ± 0.0003 Å |
| b | 13.853 ± 0.0006 Å |
| c | 15.9354 ± 0.0005 Å |
| α | 111.11 ± 0.004° |
| β | 90.852 ± 0.003° |
| γ | 106.326 ± 0.003° |
| Cell volume | 1975.23 ± 0.14 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0744 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2021479.cif 2021479.hkl |
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Users of the data should acknowledge the original authors of the
structural data.