Information card for entry 7116503

Structure parameters

• Formula: C25 H36 Cl3 Ir N2
• Calculated formula: C25 H36 Cl3 Ir N2
• SMILES: [Ir]123(Cl)([CH]4CC[CH]2=[CH]3CC[CH]1=4)=C1N(C=CN1Cc1c(c(c(c(c1C)C)C)C)C)C.ClCCl
• Title of publication: Cytotoxic activity and protein binding through an unusual oxidative mechanism by an iridium(I)-NHC complex
• Authors of publication: Y. Gothe; T. Marzo; L. Messori; N. Metzler-Nolte
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3151
• a: 9.516 ± 0.006 Å
• b: 9.914 ± 0.006 Å
• c: 14.152 ± 0.008 Å
• α: 95.215 ± 0.007°
• β: 95.676 ± 0.01°
• γ: 105.908 ± 0.005°
• Cell volume: 1267.9 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No