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Information card for entry 2022094
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| Coordinates | 2022094.cif |
|---|---|
| Structure factors | 2022094.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[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 | Ic1c(F)c(I)c(F)c(F)c1F.n1cccnc1C#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 | 9.174 ± 0.0007 Å |
| b | 14.0178 ± 0.001 Å |
| c | 17.5605 ± 0.0013 Å |
| α | 100.065 ± 0.001° |
| β | 95.285 ± 0.001° |
| γ | 107.225 ± 0.001° |
| Cell volume | 2098.8 ± 0.3 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 | 0.0245 |
| Residual factor for significantly intense reflections | 0.0211 |
| Weighted residual factors for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections included in the refinement | 0.0501 |
| 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 | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279947 (current) | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2022094.cif 2022094.hkl |
| 250980 | 2020-04-21 | cif/ hkl/ Adding structures of 2022091, 2022092, 2022093, 2022094, 2022095, 2022096, 2022097 via cif-deposit CGI script. |
2022094.cif 2022094.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.