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Information card for entry 2022096
Preview
| Coordinates | 2022096.cif |
|---|---|
| Structure factors | 2022096.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,4-tetrafluoro-5,6-diiodobenzene‒benzene (1/1/1) |
|---|---|
| Formula | C26 H19 F4 I2 N3 |
| Calculated formula | C26 H19 F4 I2 N3 |
| SMILES | Ic1c(I)c(F)c(F)c(F)c1F.n1cccnc1C#Cc1ccc(N(C)C)cc1.c1ccccc1 |
| Title of publication | Ditopic halogen bonding with bipyrimidines and activated pyrimidines |
| Authors of publication | Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 7.2512 ± 0.0006 Å |
| b | 20.6215 ± 0.0017 Å |
| c | 17.1906 ± 0.0014 Å |
| α | 90° |
| β | 101.166 ± 0.001° |
| γ | 90° |
| Cell volume | 2521.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250980 (current) | 2020-04-21 | cif/ hkl/ Adding structures of 2022091, 2022092, 2022093, 2022094, 2022095, 2022096, 2022097 via cif-deposit CGI script. |
2022096.cif 2022096.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.