Information card for entry 4348016

Structure parameters

• Formula: C58 H36 F15 Ir N6
• Calculated formula: C58 H36 F15 Ir N6
• SMILES: [Ir]123(n4c5n6c3c(C(=c3n2c(=C(c2[n]1c(=C(c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc2)c1c(F)c(F)c(F)c(F)c1F)cc3)c1c(F)c(F)c(F)c(F)c1F)c1c6cccc1)([n]1ccccc1)[n]1ccccc1.CCCCCCC
• Title of publication: Near-Infrared Phosphorescent Iridium(III) Benzonorrole Complexes Possessing Pyridine-based Axial Ligands.
• Authors of publication: Maurya, Yogesh Kumar; Ishikawa, Takahiro; Kawabe, Yasunori; Ishida, Masatoshi; Toganoh, Motoki; Mori, Shigeki; Yasutake, Yuhsuke; Fukatsu, Susumu; Furuta, Hiroyuki
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 6223 - 6230
• a: 36.913 ± 0.01 Å
• b: 36.913 ± 0.01 Å
• c: 15.452 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21054 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No