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Information card for entry 2022378
Preview
| Coordinates | 2022378.cif |
|---|---|
| Structure factors | 2022378.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-nitrophenyl) selenide |
|---|---|
| Formula | C12 H8 N2 O4 Se |
| Calculated formula | C12 H8 N2 O4 Se |
| SMILES | [Se]12([O]=N(=O)c3ccccc13)[O]=N(=O)c1c2cccc1 |
| Title of publication | Bis(2-nitrophenyl) selenide, bis(2-aminophenyl) selenide and bis(2-aminophenyl) telluride: structural and theoretical analysis |
| Authors of publication | Saravanan, Raju; Singh, Harkesh B.; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| a | 7.653 ± 0.0007 Å |
| b | 7.8066 ± 0.0005 Å |
| c | 11.5939 ± 0.0005 Å |
| α | 76.603 ± 0.005° |
| β | 88.358 ± 0.005° |
| γ | 61.263 ± 0.008° |
| Cell volume | 588.04 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265292 (current) | 2021-05-18 | cif/ hkl/ Adding structures of 2022378, 2022379, 2022380 via cif-deposit CGI script. |
2022378.cif 2022378.hkl |
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Users of the data should acknowledge the original authors of the
structural data.