Information card for entry 7021548

Structure parameters

• Formula: C29 H30 B10 Ir N3
• Calculated formula: C29 H30 B10 Ir N3
• SMILES: [Ir]123([n]4c([C]5678[C]9%10%111[BH]1%12%13[BH]%14%159[BH]9%161[BH]1%17%12[BH]5%10%13[BH]57%17[BH]7%161[BH]1%159[BH]6%11%14[BH]8571)cccc4)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1
• Title of publication: Heteroleptic tris-cyclometalated iridium(iii) complexes supported by an o-carboranyl-pyridine ligand.
• Authors of publication: Bae, Hye Jin; Kim, Hyungjun; Lee, Kang Mun; Kim, Taewon; Eo, Maengsun; Lee, Yoon Sup; Do, Youngkyu; Lee, Min Hyung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8549 - 8552
• a: 31.951 ± 0.003 Å
• b: 10.1535 ± 0.0008 Å
• c: 10.6068 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3441 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No