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Information card for entry 2021836
Preview
| Coordinates | 2021836.cif |
|---|---|
| Structure factors | 2021836.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,16-Dibenzyl-1λ^5^,5,9,12λ^5^,16,20-hexaazatricyclo[18.2.1.1^9,12^]tetracosa-1(23),10,12(24),21-tetraene-1,12-diium bis(hexafluorophosphate) |
|---|---|
| Formula | C32 H44 F12 N6 P2 |
| Calculated formula | C32 H44 F12 N6 P2 |
| Title of publication | Synthesis and structural characterization of iridium(I) complexes of 20-membered macrocyclic rings bearing chelating bis(N-heterocyclic carbene) ligands |
| Authors of publication | Thapa, Rajesh; Kilyanek, Stefan M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| a | 9.29 ± 0.012 Å |
| b | 11.228 ± 0.014 Å |
| c | 18 ± 0.02 Å |
| α | 95.133 ± 0.017° |
| β | 97.423 ± 0.017° |
| γ | 100.66 ± 0.017° |
| Cell volume | 1817 ± 4 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 | 0.1125 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.134 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242994 (current) | 2019-11-26 | cif/ hkl/ Adding structures of 2021836, 2021837, 2021838 via cif-deposit CGI script. |
2021836.cif 2021836.hkl |
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Users of the data should acknowledge the original authors of the
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