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Information card for entry 1570099
Preview
| Coordinates | 1570099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | p-xylene:pentafluorobenzene |
|---|---|
| Formula | C14 H11 F5 |
| Calculated formula | C14 H11.001 F4.999 |
| 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 | 10.2296 ± 0.0005 Å |
| b | 8.7819 ± 0.0005 Å |
| c | 14.6776 ± 0.0007 Å |
| α | 106.811 ± 0.005° |
| β | 80.111 ± 0.004° |
| γ | 97.168 ± 0.004° |
| Cell volume | 1239.51 ± 0.12 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | I -1 |
| Hall space group symbol | -I 1 |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.201 |
| Weighted residual factors for all reflections included in the refinement | 0.2184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| 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. |
1570099.cif |
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Users of the data should acknowledge the original authors of the
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