Information card for entry 4331628

Structure parameters

• Formula: C33 H47 B20 Ir N2 O2
• Calculated formula: C33 H47 B20 Ir N2 O2
• SMILES: [n]12c(c3c(cc([C]4567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%178%11[BH]8%11%14[BH]%144([C]59%178C)[BH]4%16%11[BH]5%12%15[BH]6%10%13[BH]7%1445)cc3)[Ir]341([O]=C(C)C=C(O3)C)[n]1c(c3c4cc([C]4567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]8%16%12[BH]%12%17%11[BH]49%13[BH]46%17[BH]6%16%12[BH]9%158[BH]5%10%14[C]7469C)cc3)cccc1)cccc2
• Title of publication: Phosphorescence Color Tuning of Cyclometalated Iridium Complexes byo-Carborane Substitution
• Authors of publication: Taewon Kim; Hyungjun Kim; Kang Mun Lee; Yoon Sup Lee; Min Hyung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 160 - 168
• a: 12.7 ± 0.0005 Å
• b: 26.6401 ± 0.0009 Å
• c: 14.322 ± 0.0006 Å
• α: 90°
• β: 114.388 ± 0.002°
• γ: 90°
• Cell volume: 4413.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0435
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No