Information card for entry 1564395

Structure parameters

• Formula: C90 H80 F12 Ir2 N6 O2 P6
• Calculated formula: C90 H76 F12 Ir2 N6 O2 P6
• Title of publication: IR linewidth and intensity amplifications of nitrile vibrations report nuclear-electronic couplings and associated structural heterogeneity in radical anions
• Authors of publication: Yan, Juchao; Wilson, Reid W.; Buck, Jason T.; Grills, David C.; Reinheimer, Eric W.; Mani, Tomoyasu
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 24.42 ± 0.008 Å
• b: 15.445 ± 0.004 Å
• c: 18.629 ± 0.006 Å
• α: 90°
• β: 137.769 ± 0.004°
• γ: 90°
• Cell volume: 4722 ± 3 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No