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Information card for entry 7247572
Preview
| Coordinates | 7247572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | triphenylphospine sulfide pyrazine bis(1,3,5-trifluro-2,4,6-triiodobenzene) |
|---|---|
| Formula | C34 H19 F6 I6 N2 P S |
| Calculated formula | C34 H19 F6 I6 N2 P S |
| Title of publication | Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies. |
| Authors of publication | Kumar, Lavanya; Dash, Sibananda G.; Leko, Katarina; Trzybiński, Damian; Bregović, Nikola; Cinčić, Dominik; Arhangelskis, Mihails |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 42 |
| Pages of publication | 28576 - 28580 |
| a | 7.2546 ± 0.0001 Å |
| b | 28.912 ± 0.0004 Å |
| c | 9.1504 ± 0.0001 Å |
| α | 90° |
| β | 92.873 ± 0.001° |
| γ | 90° |
| Cell volume | 1916.84 ± 0.04 Å3 |
| Cell temperature | 100.02 ± 0.1 K |
| Ambient diffraction temperature | 100.02 ± 0.1 K |
| Number of distinct elements | 7 |
| 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 | 0.0243 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections included in the refinement | 0.0486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1528 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287422 (current) | 2023-11-06 | cif/ Updating files of 7247572 Original log message: Adding full bibliography for 7247572.cif. |
7247572.cif |
| 287087 | 2023-10-24 | cif/ Adding structures of 7247572 via cif-deposit CGI script. |
7247572.cif |
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Users of the data should acknowledge the original authors of the
structural data.