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Information card for entry 2312683
Preview
Coordinates | 2312683.cif |
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Original IUCr paper | HTML |
Chemical name | 1-Methyl-3-(3-oxo-2,3-dihydro-1,2-benzoselenazol-2-yl)pyridin-1-ium iodide |
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Formula | C13 H11 I N2 O Se |
Calculated formula | C13 H11 I 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 | 7.0926 ± 0.0001 Å |
b | 8.1329 ± 0.0001 Å |
c | 11.8376 ± 0.0001 Å |
α | 84.618 ± 0.001° |
β | 82.243 ± 0.001° |
γ | 77.756 ± 0.001° |
Cell volume | 659.695 ± 0.014 Å3 |
Cell temperature | 100 ± 0.2 K |
Ambient diffraction temperature | 100 ± 0.2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0351 |
Residual factor for significantly intense reflections | 0.0251 |
Weighted residual factors for significantly intense reflections | 0.0555 |
Weighted residual factors for all reflections included in the refinement | 0.058 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation probe | x-ray |
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. |
2312683.cif |
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