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Information card for entry 2020715
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| Coordinates | 2020715.cif |
|---|---|
| Structure factors | 2020715.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | <i>N</i>-Benzyl-<i>P</i>-phenyl-<i>N</i>'-(<i>p</i>-tolyl)phosphonic diamide |
|---|---|
| Formula | C20 H21 N2 O P |
| Calculated formula | C20 H21 N2 O P |
| SMILES | P(=O)(NCc1ccccc1)(Nc1ccc(cc1)C)c1ccccc1 |
| Title of publication | Extensive analysis of N—H···O hydrogen bonding in four classes of phosphorus compounds: a combined experimental and database study |
| Authors of publication | Hamzehee, Farahnaz; Pourayoubi, Mehrdad; Nečas, Marek; Choquesillo-Lazarte, Duane |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| a | 17.4366 ± 0.0004 Å |
| b | 22.7127 ± 0.0005 Å |
| c | 8.8598 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3508.77 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192429 (current) | 2017-02-22 | cif/ hkl/ Adding structures of 2020715, 2020716, 2020717, 2020718 via cif-deposit CGI script. |
2020715.cif 2020715.hkl |
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Users of the data should acknowledge the original authors of the
structural data.