Information card for entry 1564394

Structure parameters

• Formula: C54 H44 F6 Ir N6 P3
• Calculated formula: C54 H44 F6 Ir N6 P3
• SMILES: [IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(nc(nc2c2[n]1cccc2)c1ncccc1)c1ncccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 16.842 ± 0.004 Å
• b: 16.624 ± 0.004 Å
• c: 17.544 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4912 ± 2 ų
• Cell temperature: 150.2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No