Information card for entry 7116655

Structure parameters

• Formula: C71 H58 B Cl2 F26 Ir N6 O4
• Calculated formula: C71 H57 B Cl2 F26 Ir N6 O4
• 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: 19.5682 ± 0.0004 Å
• b: 18.7483 ± 0.0003 Å
• c: 20.39 ± 0.0005 Å
• α: 90°
• β: 104.772 ± 0.002°
• γ: 90°
• Cell volume: 7233.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No