Information card for entry 4131147

Structure parameters

• Formula: C30 H29 B9 F4 Ir N3
• Calculated formula: C30 H29 B9 F4 Ir N3
• SMILES: [Ir]1234([H][B]5674[C]48(c9[n]1cccc9)[C]19(C)[BH]%10%11%12[BH]%135([H]%10)[BH]5%106[BH]6%11%13[BH]%111%12[BH]149[BH]785[BH]%106%111)([n]1ccccc1c1c2cc(F)cc1F)[n]1ccccc1c1c(F)cc(F)cc31
• 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: 37.6207 ± 0.0017 Å
• b: 10.4388 ± 0.0006 Å
• c: 15.9363 ± 0.0009 Å
• α: 90°
• β: 90.951 ± 0.003°
• γ: 90°
• Cell volume: 6257.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No