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Information card for entry 2312685
Preview
| Coordinates | 2312685.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H8 N2 O Se |
|---|---|
| Calculated formula | C12 H8 N2 O Se |
| Title of publication | High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives. |
| Authors of publication | Xu, Ruyi; Fellowes, Thomas; White, Jonathan M. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 2 |
| Pages of publication | 43 - 51 |
| a | 6.1074 ± 0.0001 Å |
| b | 14.2227 ± 0.0003 Å |
| c | 12.0621 ± 0.0002 Å |
| α | 90° |
| β | 103.588 ± 0.002° |
| γ | 90° |
| Cell volume | 1018.43 ± 0.03 Å3 |
| Cell temperature | 100.1 ± 0.2 K |
| Ambient diffraction temperature | 100.15 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 | 0.0223 |
| Residual factor for significantly intense reflections | 0.0157 |
| Weighted residual factors for significantly intense reflections | 0.0226 |
| Weighted residual factors for all reflections included in the refinement | 0.0233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295690 (current) | 2024-10-31 | cif/ Adding structures of 2312682, 2312683, 2312684, 2312685 via cif-deposit CGI script. |
2312685.cif |
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Users of the data should acknowledge the original authors of the
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