Information card for entry 4089228

Structure parameters

• Formula: C60 H51 Ir N2 O2 P
• Calculated formula: C60 H51 Ir N2 O2 P
• SMILES: [Ir]123(c4c(cccc4c4cc(cc(c5c(cccc5)O1)[n]34)c1ccc(C)cc1)c1c(O2)cccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[N]c1c(cccc1C)C.C(CCCC)C
• Title of publication: Luminescent Iridium(III) Complexes Supported by a Tetradentate Trianionic Ligand Scaffold with Mixed O, N, and C Donor Atoms: Synthesis, Structures, Photophysical Properties, and Material Applications
• Authors of publication: Chen, Daqing; Li, Kai; Guan, Xiangguo; Cheng, Gang; Yang, Chen; Che, Chi-Ming
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1331
• a: 16.806 ± 0.0014 Å
• b: 16.8507 ± 0.0013 Å
• c: 19.0323 ± 0.0016 Å
• α: 69.434 ± 0.004°
• β: 68.654 ± 0.005°
• γ: 70.831 ± 0.004°
• Cell volume: 4574.2 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No