Information card for entry 4341909

Structure parameters

• Formula: C39 H24 F9 Ir N4
• Calculated formula: C39 H24 F9 Ir N4
• SMILES: [Ir]123(c4c(N5c6c(N(C=25)C)cccc6)cc(cc4)C(F)(F)F)([n]2c(c4c3cc(cc4)C(F)(F)F)cccc2)c2c(c3[n]1cccc3)ccc(c2)C(F)(F)F
• 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: 11.7237 ± 0.0006 Å
• b: 14.2517 ± 0.0008 Å
• c: 20.4111 ± 0.0011 Å
• α: 90°
• β: 95.463 ± 0.001°
• γ: 90°
• Cell volume: 3394.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No