Information card for entry 4131150

Structure parameters

• Formula: C29 H24 B9 Ir N3
• Calculated formula: C29 H31 B9 Ir N3
• SMILES: [Ir]1234([n]5ccccc5c5ccccc15)([n]1c(c5c2cccc5)cccc1)[n]1c([C]256[CH]78[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]32([BH]2%12%15[BH]8%11%14[H]2)([BH]25%17[BH]9%13%16[BH]67%102)[H]4)cccc1
• 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: 12.8325 ± 0.001 Å
• b: 13.1926 ± 0.0009 Å
• c: 17.1543 ± 0.0011 Å
• α: 90°
• β: 104.348 ± 0.003°
• γ: 90°
• Cell volume: 2813.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No