Information card for entry 4515041

Structure parameters

• Formula: C58 H77 Cl4 F6 Ir N7 O2 P
• Calculated formula: C58 H77 Cl4 F6 Ir N7 O2 P
• SMILES: c12c(CN(Cc3cn(c4c(cccc4C(C)C)C(C)C)n[n+]3c3c(cccc3C(C)C)C(C)C)[Ir]1(C#[O])C#[O])[n+](c1c(cccc1C(C)C)C(C)C)nn2c1c(cccc1C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Diverse Coordination Modes of Bidentate COC and Tridentate CNC Ligands Comprising 1,2,3-Triazol-5-ylidenes
• Authors of publication: Tolley, Lewis C.; Strydom, Ian; Louw, Wynand J.; Fernandes, Manuel A.; Bezuidenhout, Daniela I.; Guisado-Barrios, Gregorio
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 6360
• a: 12.0336 ± 0.0007 Å
• b: 13.6319 ± 0.0009 Å
• c: 22.5444 ± 0.0015 Å
• α: 96.465 ± 0.005°
• β: 104.14 ± 0.004°
• γ: 97.574 ± 0.004°
• Cell volume: 3514.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No