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Information card for entry 2021556
Preview
| Coordinates | 2021556.cif |
|---|---|
| Structure factors | 2021556.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diphenyl (3,4-difluorophenyl)phosphoramidate |
|---|---|
| Formula | C18 H14 F2 N O3 P |
| Calculated formula | C18 H14 F2 N O3 P |
| Title of publication | Exploring concomitant/conformational dimorphism in a difluoro-substituted phosphoramidate derivative |
| Authors of publication | Hasija, Avantika; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 451 - 461 |
| a | 35.0582 ± 0.0008 Å |
| b | 7.2554 ± 0.0001 Å |
| c | 13.3647 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3399.46 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214921 (current) | 2019-05-03 | cif/ Updating files of 2021555, 2021556 Original log message: Adding full bibliography for 2021555--2021556.cif. |
2021556.cif 2021556.hkl |
| 214339 | 2019-03-26 | cif/ hkl/ Adding structures of 2021555, 2021556 via cif-deposit CGI script. |
2021556.cif 2021556.hkl |
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Users of the data should acknowledge the original authors of the
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