Information card for entry 4123897

Structure parameters

• Formula: C40 H59 B20 Cl6 Ir N2 O2
• Calculated formula: C40 H59 B20 Cl6 Ir N2 O2
• SMILES: [Ir]1234(OC(=CC(=[O]1)C)C)[n]1c(c5c3ccc(c5)[C]3567[C]89%10(CCCCCC[C]%11%12%13%14[C]%15%16%17(c%18ccc4c(c%18)c4[n]2cccc4)[BH]24%11[BH]%11%18%15[BH]%15%19%16[BH]%16%12%17[BH]%12%17%19[BH]%19%18%15[BH]%152%11[BH]2%144[BH]%13%16%12[BH]%17%19%152)[BH]243[BH]3%118[BH]8%129[BH]95%10[BH]5%106[BH]672[BH]243[BH]3%118[BH]%1295[BH]%10623)cccc1.ClCCl.ClCCl.ClCCl
• Title of publication: Iridium Cyclometalates with Tethered o-Carboranes: Impact of Restricted Rotation of o-Carborane on Phosphorescence Efficiency.
• Authors of publication: Lee, Young Hoon; Park, Jihyun; Lee, Junseong; Lee, Sang Uck; Lee, Min Hyung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8018 - 8021
• a: 13.3962 ± 0.0002 Å
• b: 14.4075 ± 0.0003 Å
• c: 16.1457 ± 0.0003 Å
• α: 66.228 ± 0.001°
• β: 66.344 ± 0.001°
• γ: 83.088 ± 0.001°
• Cell volume: 2609 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No