Information card for entry 7116654

Structure parameters

• Formula: C74 H66 B F27 Ir N6 O6
• Calculated formula: C74 H65 B F27 Ir N6 O6
• Title of publication: Low-coordinate iridium NHC complexes derived from selective and reversible C-H bond activation of fluoroarenes
• Authors of publication: Simone A. Hauser; Ivan Prokes; Adrian B. Chaplin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4425
• a: 14.2926 ± 0.00015 Å
• b: 17.57617 ± 0.00019 Å
• c: 30.9787 ± 0.0004 Å
• α: 96.4495 ± 0.0009°
• β: 91.4551 ± 0.0009°
• γ: 106.009 ± 0.0009°
• Cell volume: 7420.04 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No