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Information card for entry 2019172
Preview
| Coordinates | 2019172.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diethyl ((4-fluoroanilino){4-[2-(trimethylsilyl)ethynyl]phenyl}methyl)phosphonate |
|---|---|
| Formula | C22 H29 F N O3 P Si |
| Calculated formula | C22 H29 F N O3 P Si |
| SMILES | P(=O)(OCC)(OCC)C(Nc1ccc(F)cc1)c1ccc(cc1)C#C[Si](C)(C)C |
| Title of publication | Four related diethyl [(arylamino)(4-ethynylphenyl)methyl]phosphonates |
| Authors of publication | Ouahrouch, Abdelaaziz; Krim, Jamal; Taourirte, Moha; Lazrek, Hassan B.; Engels, Joachim W.; Bats, Jan W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | 1157 - 1163 |
| a | 8.9633 ± 0.0007 Å |
| b | 11.1726 ± 0.0009 Å |
| c | 12.6997 ± 0.001 Å |
| α | 69.98 ± 0.001° |
| β | 87.263 ± 0.001° |
| γ | 73.667 ± 0.001° |
| Cell volume | 1145.06 ± 0.16 Å3 |
| Cell temperature | 184 ± 2 K |
| Ambient diffraction temperature | 184 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0928 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019172.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019172.cif |
| 89552 | 2013-11-06 | cif/ Adding structures of 2019170, 2019171, 2019172, 2019173 via cif-deposit CGI script. |
2019172.cif |
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Users of the data should acknowledge the original authors of the
structural data.