Information card for entry 4341910

Structure parameters

• Formula: C37 H23 F7 Ir N7
• Calculated formula: C37 H23 F7 Ir N7
• SMILES: C12=[Ir]34(c5c(cc(cc5)C(F)(F)F)N2c2c(cccc2)N1C)(c1c(c2cccc[n]32)c(F)nc(c1)F)c1c(c2cccc[n]42)c(F)nc(c1)F.CC#N
• Title of publication: N-Heterocyclic Carbenes: Versatile Second Cyclometalated Ligands for Neutral Iridium(III) Heteroleptic Complexes.
• Authors of publication: Li, Tian-Yi; Liang, Xiao; Zhou, Liang; Wu, Chen; Zhang, Song; Liu, Xuan; Lu, Guang-Zhao; Xue, Li-Sha; Zheng, You-Xuan; Zuo, Jing-Lin
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 161 - 173
• a: 12.3639 ± 0.001 Å
• b: 22.7999 ± 0.0019 Å
• c: 12.6057 ± 0.0011 Å
• α: 90°
• β: 97.548 ± 0.003°
• γ: 90°
• Cell volume: 3522.7 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No