Information card for entry 7713455

Structure parameters

• Common name: Ir1-B
• Chemical name: Ir(phpyr)2tmd
• Formula: C49 H43 Ir N2 O2
• Calculated formula: C49 H43 Ir N2 O2
• SMILES: [Ir]123([O]=C(C=C(O1)C(C)(C)C)C(C)(C)C)(c1cccc4c5c(cc(c6[n]2cccc6)c14)cccc5)[n]1ccccc1c1c3c2c(cccc2)c2ccccc12
• 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: 10.09 ± 0.009 Å
• b: 42.98 ± 0.04 Å
• c: 9.476 ± 0.009 Å
• α: 90°
• β: 107.52 ± 0.013°
• γ: 90°
• Cell volume: 3919 ± 6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No