Information card for entry 2232969

Structure parameters

• Chemical name: (Acetonitrile-κ<i>N</i>)chloridobis[2-(pyridin-2-yl)phenyl- κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
• Formula: C24 H19 Cl Ir N3
• Calculated formula: C24 H19 Cl Ir N3
• SMILES: [Ir]12(Cl)([n]3ccccc3c3ccccc13)([n]1ccccc1c1ccccc21)[N]#CC
• Title of publication: (Acetonitrile-κ<i>N</i>)chloridobis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
• Authors of publication: Blasberg, Florian; Bats, Jan W.; Wagner, Matthias; Lerner, Hans-Wolfram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1837 - m1838
• a: 16.5255 ± 0.0008 Å
• b: 14.6588 ± 0.0007 Å
• c: 17.0536 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4131.1 ± 0.3 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes