Information card for entry 2242008

Structure parameters

• Chemical name: (2,2'-Bipyridyl)[2,6-bis(1-butyl-1<i>H</i>-benzimidazol-2-yl)pyridine]chloridoiridium(III) trifluoromethanesulfonate
• Formula: C39 H37 Cl F6 Ir N7 O6 S2
• Calculated formula: C39 H37 Cl F6 Ir N7 O6 S2
• Title of publication: Crystal structure of (2,2'-bipyridyl)[2,6-bis(1-butyl-1<i>H</i>-benzimidazol-2-yl)pyridine]chloridoiridium(III) trifluoromethanesulfonate
• Authors of publication: Smith, Victoria I.; Nozari, Mohammad; Zeller, Matthias; Addison, Anthony W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 127 - 132
• a: 10.7731 ± 0.0006 Å
• b: 13.1932 ± 0.0006 Å
• c: 17.0021 ± 0.0009 Å
• α: 104.53 ± 0.002°
• β: 96.3822 ± 0.0016°
• γ: 110.836 ± 0.0015°
• Cell volume: 2131.96 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes