Information card for entry 2021838

Structure parameters

• Chemical name: [μ-5,20-dibenzyl-1,5,9,16,20,24-hexaazapentacyclo[22.6.1.1^9,16^.0^10,15^.0^25,30]dotriaconta-10(15),11,13,25(30),26,28-hexaene-31,32-diylidene]bis{bromido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(I)}
• Formula: C56 H70 Br2 Ir2 N6
• Calculated formula: C56 H70 Br2 Ir2 N6
• 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: 12.6186 ± 0.0005 Å
• b: 27.239 ± 0.0011 Å
• c: 30.2461 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10396.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes