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Information card for entry 2022093
Preview
| Coordinates | 2022093.cif |
|---|---|
| Structure factors | 2022093.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1) |
|---|---|
| Formula | C20 H13 F4 I2 N3 |
| Calculated formula | C20 H13 F4 I2 N3 |
| SMILES | c1ncc(C#Cc2ccc(cc2)N(C)C)cn1.Fc1c(I)c(F)c(F)c(F)c1I |
| 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 | 6.9939 ± 0.0005 Å |
| b | 13.64 ± 0.001 Å |
| c | 11.2299 ± 0.0008 Å |
| α | 90° |
| β | 94.26 ± 0.001° |
| γ | 90° |
| Cell volume | 1068.34 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.0178 |
| Weighted residual factors for significantly intense reflections | 0.0428 |
| Weighted residual factors for all reflections included in the refinement | 0.0433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| 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. |
2022093.cif 2022093.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.