Information card for entry 7716809

Structure parameters

• Chemical name: [(di(2-pyridyl)ketone-κ^2^N,N')-bis(3,5-dimethyl-1-phenyl-1H-pyrazole-κ^2^N,\ C)iridium(III)] hexafluorophosphate dichloromethane hemisolvate
• Formula: C67 H62 Cl2 F12 Ir2 N12 O2 P2
• Calculated formula: C67 H62 Cl2 F12 Ir2 N12 O2 P2
• Title of publication: Synthesis, photophysical characterisation, quantum-chemical study and <i>in vitro</i> antiproliferative activity of cyclometalated Ir(III) complexes based on 3,5-dimethyl-1-phenyl-1<i>H</i>-pyrazole and N,N-donor ligands.
• Authors of publication: Masternak, Joanna; Okła, Karol; Kubas, Adam; Voller, Jiří; Kozlanská, Karolína; Zienkiewicz-Machnik, Małgorzata; Gilewska, Agnieszka; Sitkowski, Jerzy; Kamecka, Anna; Kazimierczuk, Katarzyna; Barszcz, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 14438 - 14450
• a: 10.4234 ± 0.0005 Å
• b: 20.1866 ± 0.0007 Å
• c: 17.661 ± 0.0008 Å
• α: 90°
• β: 105.374 ± 0.004°
• γ: 90°
• Cell volume: 3583.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No