Information card for entry 4089222

Structure parameters

• Formula: C43 H43 Cl3 Ir N5 O3
• Calculated formula: C43 H43 Cl3 Ir N5 O3
• SMILES: [n]1(ccn(c1)C)[Ir]123([n]4ccn(c4)C)Oc4c(c5[n]1c(c1c2c(c2cc(C(C)(C)C)ccc2O3)ccc1)cc(c5)c1ccc(C)cc1)cccc4.ClC(Cl)Cl.O
• 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: 12.33 ± 0.003 Å
• b: 12.749 ± 0.003 Å
• c: 14.037 ± 0.003 Å
• α: 113.973 ± 0.007°
• β: 92.342 ± 0.007°
• γ: 101.422 ± 0.007°
• Cell volume: 1958.1 ± 0.8 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: 0.0665
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No