Information card for entry 1507901

Structure parameters

• Formula: C70 H46 Ir N9 O4
• Calculated formula: C70 H46 Ir N9 O4
• SMILES: [Ir]123([n]4ccc5c(c4c4ccc(cc14)c1nnc(c4ccccc4)o1)cccc5)([n]1c(c4c(cc1)cccc4)c1ccc(cc21)c1nnc(c2ccccc2)o1)[n]1c(c2c(cc1)cccc2)c1ccc(cc31)c1nnc(c2ccccc2)o1.CO
• 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: 14.995 ± 0.003 Å
• b: 23.141 ± 0.005 Å
• c: 22.515 ± 0.005 Å
• α: 90°
• β: 122.14 ± 0.03°
• γ: 90°
• Cell volume: 6615 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0871
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No