Information card for entry 7716806

Structure parameters

• Chemical name: [Ir(PyBIm)(dmfp)~2~]PF~6~ \χdot H~2~O -[(2-(2-pyridyl)benzimidazole-κ^2^N,N?)-bis(3,5-dimethyl-1-phenyl-1H-pyrazole-κ^2^N,C)iridium(III)] hexafluorophosphate
• Formula: C34 H31 F6 Ir N7 P
• Calculated formula: C34 H31 F6 Ir N7 P
• 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: 16.6526 ± 0.0004 Å
• b: 17.307 ± 0.0003 Å
• c: 27.5369 ± 0.0008 Å
• α: 90°
• β: 93.152 ± 0.002°
• γ: 90°
• Cell volume: 7924.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2545
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No