Information card for entry 4065058

Structure parameters

• Formula: C32 H29 Cl Ir N
• Calculated formula: C32 H29 Cl Ir N
• SMILES: [Ir]12345(Cl)([n]6ccccc6c6ccccc16)[c]1([c]5([c]4([c]3([c]21C)C)C)C)c1ccc(c2ccccc2)cc1
• 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: 10.0094 ± 0.0004 Å
• b: 22.9497 ± 0.0006 Å
• c: 11.2128 ± 0.0004 Å
• α: 90°
• β: 103.473 ± 0.003°
• γ: 90°
• Cell volume: 2504.84 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No