Information card for entry 4089227

Structure parameters

• Formula: C46 H36 Cl6 Ir N3 O2
• Calculated formula: C46 H36 Cl6 Ir N3 O2
• SMILES: [Ir]123([n]4ccccc4)([n]4c(cc(cc4c4c1c(ccc4)c1c(cccc1)O2)c1ccc(C)cc1)c1ccccc1O3)C#[N]c1c(C)cccc1C.C(Cl)(Cl)Cl.ClC(Cl)Cl
• 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: 12.7093 ± 0.0008 Å
• b: 14.5726 ± 0.0009 Å
• c: 22.7312 ± 0.0014 Å
• α: 90°
• β: 93.969 ± 0.002°
• γ: 90°
• Cell volume: 4199.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No