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Information card for entry 2021773
Preview
| Coordinates | 2021773.cif |
|---|---|
| Structure factors | 2021773.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>O</i>,<i>O</i>'-Dimethyl [(2,3,4,5,6-pentafluorophenylhydrazinyl]phosphonate |
|---|---|
| Formula | C8 H8 F5 N2 O3 P |
| Calculated formula | C8 H8 F5 N2 O3 P |
| SMILES | P(=O)(OC)(OC)NNc1c(F)c(F)c(F)c(F)c1F |
| Title of publication | The synergistic co-operation of N—H···O=P hydrogen bonds and C—H···O<i>X</i> weak intermolecular interactions (<i>X</i> is =P or —C) in the (CH~3~O)~2~P(O)(NH‒NHC~6~F~5~) amidophosphoester: a combined X-ray crystallographic and theoretical study |
| Authors of publication | Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Kaur, Manpreet; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 10 |
| a | 10.5273 ± 0.0002 Å |
| b | 10.3266 ± 0.0003 Å |
| c | 21.1193 ± 0.0005 Å |
| α | 90° |
| β | 92.647 ± 0.002° |
| γ | 90° |
| Cell volume | 2293.46 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218866 (current) | 2019-09-26 | cif/ hkl/ Adding structures of 2021773 via cif-deposit CGI script. |
2021773.cif 2021773.hkl |
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