Information card for entry 1507900

Structure parameters

• Formula: C74 H54 Cl11 Ir N6
• Calculated formula: C74 H54 Cl11 Ir N6
• SMILES: c1c(ccc2c3cccc[n]3[Ir]34(c5c(ccc(c5)n5c6c(c7c5cccc7)cccc6)c5cccc[n]35)(c3cc(ccc3c3cccc[n]43)n3c4c(c5c3cccc5)cccc4)c12)n1c2ccccc2c2c1cccc2.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis, structure, photophysical and electrochemical properties of series of new fac-triscyclometallated iridium complexes with carbazole or oxadiazole moieties
• Authors of publication: Xu, Qiu-Lei; Li, Hong-Yan; Wang, Cheng-Cheng; Zhang, Song; Li, Tian-Yi; Jing, Yi-Ming; Zheng, You-Xuan; Huang, Wei; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 391
• Pages of publication: 50 - 57
• a: 13.877 ± 0.002 Å
• b: 25.106 ± 0.004 Å
• c: 20.836 ± 0.003 Å
• α: 90°
• β: 109.45°
• γ: 90°
• Cell volume: 6844.9 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0672
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No