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Information card for entry 2022405
Preview
| Coordinates | 2022405.cif |
|---|---|
| Structure factors | 2022405.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2-{4,5-Dimethoxy-2-[2-(2,3,4-trifluorophenyl)ethynyl]phenyl}ethynyl)-6-[2-(pyridin-2-yl)ethynyl]pyridine |
|---|---|
| Formula | C30 H17 F3 N2 O2 |
| Calculated formula | C30 H17 F3 N2 O2 |
| SMILES | Fc1c(C#Cc2c(C#Cc3nc(C#Cc4ncccc4)ccc3)cc(OC)c(OC)c2)ccc(F)c1F |
| Title of publication | Conformational control through co-operative nonconventional C—H···N hydrogen bonds |
| Authors of publication | Bosch, Eric; Bowling, Nathan P.; Oburn, Shalisa M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 8 |
| a | 8.0037 ± 0.0004 Å |
| b | 12.1365 ± 0.0006 Å |
| c | 13.4922 ± 0.0006 Å |
| α | 104.697 ± 0.001° |
| β | 103.023 ± 0.001° |
| γ | 106.619 ± 0.001° |
| Cell volume | 1150.3 ± 0.1 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 | 0.0645 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| 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 |
|---|---|---|---|
| 267764 (current) | 2021-07-27 | cif/ hkl/ Adding structures of 2022405 via cif-deposit CGI script. |
2022405.cif 2022405.hkl |
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Users of the data should acknowledge the original authors of the
structural data.