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Information card for entry 7250385
Preview
| Coordinates | 7250385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 N O2 S |
|---|---|
| Calculated formula | C14 H11 N O2 S |
| Title of publication | Synthesis and structure of 7-thiabicyclo[2.2.1]heptenes: functional complementarity of the sulfur atom and the ethenyl fragment |
| Authors of publication | Kutasevich, Alexandra G.; Nikitina, Eugeniya V.; Novoselskaya, Yana S.; Grigoriev, Mikhail S.; Brazhkin, Vadim; Kia, Reza; Zubkov, Fedor Ivanovich; Gomila, Rosa Maria; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 8.3991 ± 0.0011 Å |
| b | 11.6602 ± 0.0015 Å |
| c | 12.1285 ± 0.0016 Å |
| α | 90° |
| β | 103.325 ± 0.006° |
| γ | 90° |
| Cell volume | 1155.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.106 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.801 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299634 (current) | 2025-05-14 | cif/ Adding structures of 7250385, 7250386, 7250387 via cif-deposit CGI script. |
7250385.cif |
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Users of the data should acknowledge the original authors of the
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