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Information card for entry 2312759
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| Coordinates | 2312759.cif |
|---|---|
| Structure factors | 2312759.hkl |
| Original IUCr paper | HTML |
| Chemical name | Butane-1,4-diyl bis(2,2,2-trifluoroethane-1-sulfonate) |
|---|---|
| Formula | C8 H12 F6 O6 S2 |
| Calculated formula | C8 H12 F6 O6 S2 |
| Title of publication | Synthesis, crystal structure elucidation, theoretical characterization and thermochemistry analysis of the potential anticancer drug BFS. |
| Authors of publication | Hoelm, Marta; Wzgarda-Raj, Kinga; Kinart, Zdzislaw; Kost, Bartlomiej; Brzezinski, Marek; Staniec, Paulina |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 3 |
| a | 4.95674 ± 0.00006 Å |
| b | 15.97566 ± 0.00014 Å |
| c | 8.76933 ± 0.00007 Å |
| α | 90° |
| β | 91.8347 ± 0.0009° |
| γ | 90° |
| Cell volume | 694.063 ± 0.012 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0672 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297816 (current) | 2025-02-21 | cif/ hkl/ Adding structures of 2312759 via cif-deposit CGI script. |
2312759.cif 2312759.hkl |
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Users of the data should acknowledge the original authors of the
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