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Information card for entry 7250386
Preview
| Coordinates | 7250386.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 | 10.7276 ± 0.0012 Å |
| b | 6.3628 ± 0.0007 Å |
| c | 17.39 ± 0.002 Å |
| α | 90° |
| β | 93.131 ± 0.004° |
| γ | 90° |
| Cell volume | 1185.2 ± 0.2 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1087 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299634 (current) | 2025-05-14 | cif/ Adding structures of 7250385, 7250386, 7250387 via cif-deposit CGI script. |
7250386.cif |
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Users of the data should acknowledge the original authors of the
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