Information card for entry 4515035

Structure parameters

• Formula: C65 H90 Cl6 F6 Ir N6 O P
• Calculated formula: C65 H90 Cl6 F6 Ir N6 O P
• 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: 15.0178 ± 0.0009 Å
• b: 15.1067 ± 0.0009 Å
• c: 18.2934 ± 0.001 Å
• α: 76.729 ± 0.003°
• β: 69.064 ± 0.003°
• γ: 65.711 ± 0.003°
• Cell volume: 3516.4 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No