Information card for entry 7105543

Structure parameters

• Formula: C40 H44 Cl2 Ir2 N2
• Calculated formula: C40 H44 Cl2 Ir2 N2
• SMILES: c12c(C=[N](c3ccccc3)[Ir]34561([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)Cl)cc1c(c2)C=[N](c2ccccc2)[Ir]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl
• Title of publication: Efficient formation of organoiridium macrocycles via C‒H activation directed self-assembly
• Authors of publication: Han, Ying-Feng; Li, Hao; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3556
• a: 7.468 ± 0.003 Å
• b: 18.049 ± 0.007 Å
• c: 13.623 ± 0.006 Å
• α: 90°
• β: 101.915 ± 0.005°
• γ: 90°
• Cell volume: 1796.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No