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Information card for entry 2021523
Preview
| Coordinates | 2021523.cif |
|---|---|
| Structure factors | 2021523.hkl |
| Original IUCr paper | HTML |
| Chemical name | 10,27-Di-<i>tert</i>-butyl 11,28-dioxo-2,3,19,20-tetraselena-10,12,27,29-tetraazapentacyclo[28.4.0.0^4,9^.0^13,18^.0^21,26^]tetratriaconta-1(30),4(9),5,7,13,15,17,21,23,25,31,33-dodecaene-10,27-dicarboxylate |
|---|---|
| Formula | C36 H34 N4 O6 Se4 |
| Calculated formula | C36 H34 N4 O6 Se4 |
| SMILES | [Se]1[Se]c2c(N(C(=O)Nc3c([Se][Se]c4c(N(C(=O)Nc5c1cccc5)C(=O)OC(C)(C)C)cccc4)cccc3)C(=O)OC(C)(C)C)cccc2 |
| 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 | 9.4865 ± 0.0003 Å |
| b | 9.741 ± 0.0002 Å |
| c | 11.2789 ± 0.0003 Å |
| α | 101 ± 0.002° |
| β | 108.394 ± 0.002° |
| γ | 105.264 ± 0.002° |
| Cell volume | 910.42 ± 0.05 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
2021523.cif 2021523.hkl |
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Users of the data should acknowledge the original authors of the
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