Information card for entry 7110239

Structure parameters

• Formula: C53 H41 B F24 Ir N3
• Calculated formula: C53 H41 B F24 Ir N3
• Title of publication: Solvent promoted reversible cyclometalation in a tethered NHC iridium complex
• Authors of publication: James E. Wheatley; C. Andre Ohlin; Adrian B. Chaplin
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 685
• a: 12.1985 ± 0.0003 Å
• b: 14.5752 ± 0.0004 Å
• c: 16.913 ± 0.0004 Å
• α: 102.455 ± 0.002°
• β: 108.834 ± 0.002°
• γ: 99.854 ± 0.002°
• Cell volume: 2683.11 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No