Information card for entry 4131149

Structure parameters

• Formula: C30.25 H33.5 B9 Cl0.5 Ir N3
• Calculated formula: C30.25 H33.5 B9 Cl0.5 Ir N3
• Title of publication: Blue Phosphorescent Zwitterionic Iridium(III) Complexes Featuring Weakly Coordinating nido-Carborane-Based Ligands.
• Authors of publication: Axtell, Jonathan C.; Kirlikovali, Kent O.; Djurovich, Peter I.; Jung, Dahee; Nguyen, Vinh T.; Munekiyo, Brian; Royappa, A. Timothy; Rheingold, Arnold L.; Spokoyny, Alexander M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 48
• Pages of publication: 15758 - 15765
• a: 12.823 ± 0.002 Å
• b: 13.237 ± 0.002 Å
• c: 18.56 ± 0.003 Å
• α: 77.255 ± 0.005°
• β: 82.784 ± 0.005°
• γ: 83.833 ± 0.005°
• Cell volume: 3038 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0278
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No