Information card for entry 2021837

Structure parameters

• 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 ų
• 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