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Information card for entry 2022095
Preview
| Coordinates | 2022095.cif |
|---|---|
| Structure factors | 2022095.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,4-tetrafluoro-5,6-diiodobenzene (1/1) |
|---|---|
| Formula | C20 H13 F4 I2 N3 |
| Calculated formula | C20 H13 F4 I2 N3 |
| SMILES | Ic1c(I)c(F)c(F)c(F)c1F.n1cc(cnc1)C#Cc1ccc(N(C)C)cc1 |
| 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 | 9.3688 ± 0.0006 Å |
| b | 11.4346 ± 0.0007 Å |
| c | 12.0797 ± 0.0007 Å |
| α | 62.075 ± 0.001° |
| β | 82.31 ± 0.001° |
| γ | 68.234 ± 0.001° |
| Cell volume | 1060.63 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0217 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for significantly intense reflections | 0.0452 |
| Weighted residual factors for all reflections included in the refinement | 0.0462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| 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. |
2022095.cif 2022095.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.