Information card for entry 4337576

Structure parameters

• Formula: C37 H47 B20 Ir N2 O2 S2
• Calculated formula: C37 H47 B20 Ir N2 O2 S2
• SMILES: [Ir]123([n]4cc([C]5678[C]9%10%11(C)[BH]%12%135[BH]5%149[BH]9%15%10[BH]%106%11[BH]6%11%15[BH]%15%149[BH]9%135[BH]57%12[BH]8%106[BH]%11%1595)ccc4c4sc5c(c24)cccc5)([n]2cc([C]4567[C]89%10(C)[BH]%11%124[BH]4%138[BH]8%149[BH]95%10[BH]5%10%14[BH]%14%138[BH]8%124[BH]46%11[BH]795[BH]%10%1484)ccc2c2sc4c(c32)cccc4)[O]=C(C)C=C(O1)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: 19.4779 ± 0.0011 Å
• b: 12.6964 ± 0.0008 Å
• c: 37.386 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9245.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No