Information card for entry 4515037

Structure parameters

• Formula: C56 H72 F6 Ir N6 O3 P
• Calculated formula: C56 H72 F6 Ir N6 O3 P
• SMILES: c12c(COCc3c([Ir]1(C#[O])C#[O])n(c1c(cccc1C(C)C)C(C)C)n[n+]3c1c(cccc1C(C)C)C(C)C)[n+](c1c(cccc1C(C)C)C(C)C)nn2c1c(cccc1C(C)C)C(C)C.[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: 21.527 ± 0.003 Å
• b: 10.6934 ± 0.0014 Å
• c: 24.942 ± 0.003 Å
• α: 90°
• β: 105.386 ± 0.009°
• γ: 90°
• Cell volume: 5535.8 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3107
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No