Information card for entry 4065059

Structure parameters

• Formula: C25 H25 Cl Ir N
• Calculated formula: C25 H25 Cl Ir N
• SMILES: [Ir]12345(Cl)([n]6c7ccccc7ccc6c6ccccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Organometallic Iridium(III) Cyclopentadienyl Anticancer Complexes Containing C,N-Chelating Ligands
• Authors of publication: Liu, Zhe; Habtemariam, Abraha; Pizarro, Ana M.; Clarkson, Guy J.; Sadler, Peter J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4702
• a: 8.0509 ± 0.00013 Å
• b: 15.9169 ± 0.0003 Å
• c: 16.0586 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2057.84 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No