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Information card for entry 2021522
Preview
| Coordinates | 2021522.cif |
|---|---|
| Structure factors | 2021522.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-<i>tert</i>-butyl 2,2'-[diselane-1,2-diylbis(2,1-phenylene)]dicarbamate |
|---|---|
| Formula | C22 H28 N2 O4 Se2 |
| Calculated formula | C22 H28 N2 O4 Se2 |
| SMILES | [Se]([Se]c1ccccc1NC(=O)OC(C)(C)C)c1ccccc1NC(=O)OC(C)(C)C |
| Title of publication | Isolation and structure of an 18-membered macrocycle containing two diselenide linkages and its precursor |
| Authors of publication | Raju, Saravanan; Butcher, Ray J.; Singh, Harkesh B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 18.178 ± 0.0007 Å |
| b | 9.3386 ± 0.0005 Å |
| c | 28.9009 ± 0.0018 Å |
| α | 90° |
| β | 99.44 ± 0.005° |
| γ | 90° |
| Cell volume | 4839.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213722 (current) | 2019-02-20 | cif/ hkl/ Adding structures of 2021522, 2021523 via cif-deposit CGI script. |
2021522.cif 2021522.hkl |
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Users of the data should acknowledge the original authors of the
structural data.