Information card for entry 4087632

Structure parameters

• Formula: C32 H40 B10 Cl2 F4 Ir N2 P
• Calculated formula: C32 H40 B10 Cl2 F4 Ir N2 P
• SMILES: [Ir]123([P](C[C]4567[C]89%103[BH]3%114[BH]4%128[BH]8%139[BH]95%10[BH]5%10%13[BH]%13%128[BH]8%114[BH]463[BH]795[BH]%10%1384)(C(C)C)C(C)C)([n]3c(c4c2cc(cc4F)F)cccc3)[n]2c(c3c1cc(cc3F)F)cccc2.C(Cl)Cl
• Title of publication: o-Carboranyl‒Phosphine as a New Class of Strong-Field Ancillary Ligand in Cyclometalated Iridium(III) Complexes: Toward Blue Phosphorescence
• Authors of publication: Kim, Taewon; Lee, Junseong; Lee, Sang Uck; Lee, Min Hyung
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3455
• a: 10.4084 ± 0.0004 Å
• b: 10.7671 ± 0.0005 Å
• c: 18.4347 ± 0.0008 Å
• α: 98.289 ± 0.003°
• β: 90.279 ± 0.003°
• γ: 114.619 ± 0.003°
• Cell volume: 1853.68 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No