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Information card for entry 2021837
Preview
| Coordinates | 2021837.cif |
|---|---|
| Structure factors | 2021837.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(1,2,5,6-η)-Cycloocta-1,5-diene](5,16-dibenzyl-1,5,9,12,16,20-hexaazatricyclo[18.2.1.1^9,12^]tetracosa-10,21-dien-21,22-diylidene)iridium(I) bromide dichloromethane monosolvate |
|---|---|
| Formula | C41 H56 Br Cl2 Ir N6 O |
| Calculated formula | C40 H54 Br Ir N6 |
| SMILES | [Ir]1234(=C5N6C=CN5CCCN(Cc5ccccc5)CCCN5C=1N(C=C5)CCCN(Cc1ccccc1)CCC6)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[Br-] |
| 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 | 10.3943 ± 0.0004 Å |
| b | 13.6413 ± 0.0006 Å |
| c | 15.8517 ± 0.0007 Å |
| α | 91.6088 ± 0.0018° |
| β | 95.5859 ± 0.0019° |
| γ | 110.427 ± 0.0016° |
| Cell volume | 2091.66 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1777 |
| Weighted residual factors for all reflections included in the refinement | 0.1797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2021837.cif 2021837.hkl |
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Users of the data should acknowledge the original authors of the
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