Information card for entry 1518897

Structure parameters

• Formula: C21 H22 Cl F Ir N
• Calculated formula: C21 H22 Cl F Ir N
• SMILES: [Ir]12345(Cl)([n]6ccccc6c6c(F)cccc56)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Contrasting Anticancer Activity of Half-Sandwich Iridium(III) Complexes Bearing Functionally Diverse 2-Phenylpyridine Ligands.
• Authors of publication: Millett, Adam J.; Habtemariam, Abraha; Romero-Canelón, Isolda; Clarkson, Guy J.; Sadler, Peter J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2683 - 2694
• a: 8.37197 ± 0.00009 Å
• b: 15.71819 ± 0.00018 Å
• c: 13.73371 ± 0.00017 Å
• α: 90°
• β: 92.8873 ± 0.0011°
• γ: 90°
• Cell volume: 1804.96 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0189
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No