Information card for entry 7713456

Structure parameters

• Chemical name: Ir(phpyr-CH3)2tmd
• Formula: C51.5 H49 Ir N2 O2.5
• Calculated formula: C51 H47 Ir N2 O2
• Title of publication: Unprecedented hetero-coordinated Ir(C^N)2tmd complexes containing both five- and six-membered Ir-(C^N) rings based on phenanthrylpyridine ligands: Syntheses, crystal structures and photophysical properties
• Authors of publication: Liu, Sen; Wang, Mengyun; Hou, Tianjiao; Shen, Xuan
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 13.0713 ± 0.0006 Å
• b: 17.6161 ± 0.0007 Å
• c: 21.1346 ± 0.0009 Å
• α: 103.449 ± 0.001°
• β: 106.049 ± 0.001°
• γ: 102.686 ± 0.001°
• Cell volume: 4333.7 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0595
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No