Information card for entry 7235197

Structure parameters

• Common name: k151004
• Chemical name: m-Ir-(dbfmi)3
• Formula: C48 H33 Ir N6 O3
• Calculated formula: C48 H33 Ir N6 O3
• SMILES: [Ir]123(c4ccc5c6ccccc6oc5c4N4C=1N(C=C4)C)(c1ccc4c5ccccc5oc4c1N1C=2N(C=C1)C)c1ccc2c4ccccc4oc2c1N1C=3N(C=C1)C
• Title of publication: Probing photophysical properties of isomeric N-heterocyclic carbene Ir(iii) complexes and their applications to deep-blue phosphorescent organic light-emitting diodes
• Authors of publication: Yang-Jin Cho; So-Yoen Kim; Jin-Hyoung Kim; Jiwon Lee; Dae Won Cho; Seungjun Yi; Ho-Jin Son; Won-Sik Han; Sang Ook Kang
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 1651 - 1659
• a: 13.381 ± 0.006 Å
• b: 13.771 ± 0.007 Å
• c: 15.248 ± 0.007 Å
• α: 105.045 ± 0.009°
• β: 101.432 ± 0.009°
• γ: 113.389 ± 0.008°
• Cell volume: 2342.2 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No