Information card for entry 1507902

Structure parameters

• Formula: C71 H74 Cl0 Ir N9 O5
• Calculated formula: C71 H74 Ir N9 O5
• SMILES: [Ir]123(c4cc(ccc4c4cccc[n]24)c2nnc(c4ccc(cc4)C(C)(C)C)o2)(c2cc(ccc2c2cccc[n]32)c2nnc(c3ccc(cc3)C(C)(C)C)o2)c2c(c3cccc[n]13)ccc(c2)c1nnc(c2ccc(C(C)(C)C)cc2)o1.CCO.O
• 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: 13.3786 ± 0.0014 Å
• b: 14.2595 ± 0.0015 Å
• c: 19.506 ± 0.002 Å
• α: 76.614 ± 0.002°
• β: 78.801 ± 0.002°
• γ: 62.855 ± 0.002°
• Cell volume: 3204.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1152
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No