Information card for entry 7716808

Structure parameters

• Chemical name: [Ir(biim)(dmfp)~2~]PF~6~ \χdot H~2~O -[(2,2?-biimidazole-κ^2^N,N?)-bis(3,5-dimethyl-1-phenyl-1H-pyrazole-κ^2^N,C)iridium(III)] hexafluorophosphate monohydrate
• Formula: C28 H29 F6 Ir N8 O P
• Calculated formula: C28 H29 F6 Ir N8 O 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: 12.1393 ± 0.001 Å
• b: 10.3689 ± 0.001 Å
• c: 12.588 ± 0.0011 Å
• α: 90°
• β: 97.228 ± 0.007°
• γ: 90°
• Cell volume: 1571.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No