Information card for entry 2021836

Structure parameters

• 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 ų
• 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