Information card for entry 4337577

Structure parameters

• Formula: C43 H59 B20 Ir N2 O2 S2
• Calculated formula: C43 H59 B20 Ir N2 O2 S2
• SMILES: [Ir]123([n]4ccc([C]5678[C]9%10%11(CCCC)[BH]%12%13%14[BH]%1559[BH]59%12[BH]%12%16%13[BH]%13%10%14[BH]%10%14%16[BH]%169%12[BH]6%155[BH]8%14%16[BH]7%11%13%10)cc4c4sc5c(c24)cccc5)([n]2ccc([C]4567[C]89%10(CCCC)[BH]%11%12%13[BH]%1448[BH]48%11[BH]%11%15%12[BH]%129%13[BH]9%13%15[BH]%158%11[BH]5%144[BH]7%13%15[BH]6%10%129)cc2c2sc4c(c32)cccc4)OC(=CC(=[O]1)C)C
• Title of publication: Deep red phosphorescence of cyclometalated iridium complexes by o-carborane substitution.
• Authors of publication: Bae, Hye Jin; Chung, Jin; Kim, Hyungjun; Park, Jihyun; Lee, Kang Mun; Koh, Tae-Wook; Lee, Yoon Sup; Yoo, Seunghyup; Do, Youngkyu; Lee, Min Hyung
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 128 - 138
• a: 20.133 ± 0.002 Å
• b: 16.8868 ± 0.0017 Å
• c: 16.0759 ± 0.0016 Å
• α: 90°
• β: 100.299 ± 0.004°
• γ: 90°
• Cell volume: 5377.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No