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Information card for entry 7160825
Preview
| Coordinates | 7160825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H13 F5 N2 O3 S Se |
|---|---|
| Calculated formula | C16 H13 F5 N2 O3 S Se |
| Title of publication | A Computational Analysis of Substituent Effects in Pnictogen-, Chalcogen-, and Halogen-Bond Donors |
| Authors of publication | Arndt, Thiemo; Partzsch, Monique; Rueffer, Tobias; Breugst, Martin |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 8.5695 ± 0.0003 Å |
| b | 11.3131 ± 0.0003 Å |
| c | 18.4784 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1791.44 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| 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 | 0.0156 |
| Residual factor for significantly intense reflections | 0.0156 |
| Weighted residual factors for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.0411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303056 (current) | 2025-10-28 | cif/ Adding structures of 7160824, 7160825 via cif-deposit CGI script. |
7160825.cif |
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Users of the data should acknowledge the original authors of the
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