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Information card for entry 1570097
Preview
| Coordinates | 1570097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | pyridine:hexafluorobenzene |
|---|---|
| Formula | C11 H5 F6 N |
| Calculated formula | C11 H5 F6 N |
| SMILES | Fc1c(F)c(F)c(F)c(F)c1F.n1ccccc1 |
| Title of publication | Single-crystal quality data from polycrystalline samples: finding the needle in the haystack. |
| Authors of publication | Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl |
| Journal of publication | IUCrJ |
| Year of publication | 2023 |
| Journal volume | 10 |
| Journal issue | 6 |
| a | 5.8577 ± 0.0001 Å |
| b | 10.4534 ± 0.0002 Å |
| c | 17.3482 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1062.28 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0429 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286893 (current) | 2023-10-11 | cif/ Adding structures of 1570096, 1570097, 1570098, 1570099 via cif-deposit CGI script. |
1570097.cif |
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