Information card for entry 1518898

Structure parameters

• Formula: C21 H22 Cl F Ir N
• Calculated formula: C21 H22 Cl F Ir N
• SMILES: [Ir]12345(Cl)([n]6ccccc6c6ccc(F)cc16)[c]1([c]2([c]3([c]4([c]51C)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: 8.27453 ± 0.00011 Å
• b: 15.70747 ± 0.00016 Å
• c: 13.83772 ± 0.00014 Å
• α: 90°
• β: 93.1162 ± 0.0011°
• γ: 90°
• Cell volume: 1795.86 ± 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: 0.0225
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No