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Information card for entry 2020718
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| Coordinates | 2020718.cif |
|---|---|
| Structure factors | 2020718.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-methylbenzyl ammonium diphenylphosphinate |
|---|---|
| Chemical name | (4-Methylbenzyl)ammonium diphenylphosphinate |
| Formula | C20 H22 N O2 P |
| Calculated formula | C20 H22 N O2 P |
| SMILES | c1(P(=O)([O-])c2ccccc2)ccccc1.[NH3+]Cc1ccc(C)cc1 |
| 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 | 6.0483 ± 0.0001 Å |
| b | 18.854 ± 0.0005 Å |
| c | 15.4364 ± 0.0005 Å |
| α | 90° |
| β | 97.231 ± 0.001° |
| γ | 90° |
| Cell volume | 1746.28 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
2020718.cif 2020718.hkl |
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Users of the data should acknowledge the original authors of the
structural data.