Information card for entry 7125255

Structure parameters

• Chemical name: bis(1-phenyl-1H-pyrazole-κ^2^N,C)-{methyl 1-butyl-2-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxylate-κ^2^N,N'}iridium(III) hexafluorophosphate dichloromethane solvate
• Formula: C35.5 H30.5 Cl F6 Ir N7 O2 P
• Calculated formula: C35.5 H30.5 Cl F6 Ir N7 O2 P
• Title of publication: Highly potent extranuclear-targeted luminescent iridium(iii) antitumor agents containing benzimidazole-based ligands with a handle for functionalization.
• Authors of publication: Yellol, Jyoti; Pérez, Sergio A; Yellol, Gorakh; Zajac, Juraj; Donaire, Antonio; Vigueras, Gloria; Novohradsky, Vojtech; Janiak, Christoph; Brabec, Viktor; Ruiz, José
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 98
• Pages of publication: 14165 - 14168
• a: 24.4157 ± 0.001 Å
• b: 16.5559 ± 0.0007 Å
• c: 23.3462 ± 0.0009 Å
• α: 90°
• β: 113.79 ± 0.0014°
• γ: 90°
• Cell volume: 8635.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No