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Information card for entry 7160824
Preview
| Coordinates | 7160824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H15 F3 N2 O3 S Se |
|---|---|
| Calculated formula | C16 H15 F3 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 | 10.5995 ± 0.0002 Å |
| b | 12.0655 ± 0.0003 Å |
| c | 14.2876 ± 0.0003 Å |
| α | 90.027 ± 0.001° |
| β | 104.479 ± 0.001° |
| γ | 94.13 ± 0.001° |
| Cell volume | 1764.27 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0247 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.057 |
| Weighted residual factors for all reflections included in the refinement | 0.0574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
7160824.cif |
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Users of the data should acknowledge the original authors of the
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