Information card for entry 7713454

Structure parameters

• Chemical name: Ir(phpyr)2tmd
• Formula: C49 H43 Ir N2 O2
• Calculated formula: C49 H43 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: 17.417 ± 0.002 Å
• b: 11.2309 ± 0.0014 Å
• c: 20.539 ± 0.004 Å
• α: 90°
• β: 94.769 ± 0.001°
• γ: 90°
• Cell volume: 4003.7 ± 1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No