Information card for entry 7109296

Structure parameters

• Formula: C32 H44 B20 Cl3 Ir N2 O2
• Calculated formula: C32 H44 B20 Cl3 Ir N2 O2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2cc([C]2567[CH]89%10[BH]%11%122[BH]2%135[BH]5%146[BH]678[BH]78%14[BH]%14%135[BH]5%112[BH]27%14[BH]968[BH]%10%1252)cc4)cccc1)[n]1ccccc1c1c3cc(cc1)[C]1234[CH]567[BH]891[BH]1%102[BH]2%118[BH]859[BH]596[BH]628[BH]21%11[BH]196[BH]375[BH]4%1021.ClC(Cl)Cl
• Title of publication: Carborane tuning of photophysical properties of phosphorescent iridium(III) complexes
• Authors of publication: Chao Shi; Huibin Sun; Qibai Jiang; Qiang Zhao; Jingxia Wang; Wei Huang; Hong Yan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4746
• a: 14.1326 ± 0.0003 Å
• b: 15.3504 ± 0.0004 Å
• c: 22.2269 ± 0.0004 Å
• α: 90°
• β: 114.632 ± 0.001°
• γ: 90°
• Cell volume: 4383.15 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0247
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No