Information card for entry 4087631

Structure parameters

• Formula: C31 H42 B10 Ir N2 P
• Calculated formula: C31 H42 B10 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(c4c1cccc4)cccc3)[n]1c(c3c2cccc3)cccc1
• 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: 17.4714 ± 0.0007 Å
• b: 19.2175 ± 0.0007 Å
• c: 19.9534 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6699.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No