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Information card for entry 2020908
Preview
| Coordinates | 2020908.cif |
|---|---|
| Structure factors | 2020908.hkl |
| Original IUCr paper | HTML |
| Common name | 3,4,5-Triflurophenylboronic acid‒urea (1/1) |
|---|---|
| Chemical name | 3,4,5-Triflurophenylboronic acid‒carbonic diamide (1/1) |
| Formula | C7 H8 B F3 N2 O3 |
| Calculated formula | C7 H8 B F3 N2 O3 |
| SMILES | Fc1cc(cc(F)c1F)B(O)O.O=C(N)N |
| Title of publication | Synthon preference in the cocrystal of 3,4,5-trifluorophenylboronic acid with urea |
| Authors of publication | Kopczyńska, Karolina; Marek, Paulina H.; Banaś, Bartłomiej; Madura, Izabela D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 11 |
| Pages of publication | 889 - 895 |
| a | 11.5305 ± 0.0006 Å |
| b | 8.2823 ± 0.0004 Å |
| c | 11.502 ± 0.0006 Å |
| α | 90° |
| β | 118.304 ± 0.007° |
| γ | 90° |
| Cell volume | 967.11 ± 0.11 Å3 |
| Cell temperature | 298.15 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 6 |
| 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 | 0.0451 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205308 (current) | 2018-01-17 | cif/ hkl/ Adding structures of 2020908 via cif-deposit CGI script. |
2020908.cif 2020908.hkl |
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Users of the data should acknowledge the original authors of the
structural data.