Information card for entry 7716807

Structure parameters

• Chemical name: [di(μ~2~-chlorido)-tetrakis(3,5-dimethyl-1-phenyl-1H-pyrazole-κ^2^N,C)\ diiridium(III)]
• Formula: C44 H44 Cl2 Ir2 N8
• Calculated formula: C44 H44 Cl2 Ir2 N8
• 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: 13.3618 ± 0.0016 Å
• b: 17.088 ± 0.002 Å
• c: 17.841 ± 0.002 Å
• α: 90°
• β: 99.087 ± 0.01°
• γ: 90°
• Cell volume: 4022.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No