Information card for entry 7105544

Structure parameters

• Formula: C44 H52 Cl6 Ir2 N2 O2
• Calculated formula: C44 H52 Cl6 Ir2 N2 O2
• SMILES: c1c2[Ir]3456([c]7([c]6([c]5([c]4([c]37C)C)C)C)C)([N](=Cc2cc2c1C=[N](c1ccc(cc1)OC)[Ir]13452([c]2([c]5([c]4([c]3([c]12C)C)C)C)C)Cl)c1ccc(cc1)OC)Cl.C(Cl)Cl.C(Cl)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: 16.338 ± 0.007 Å
• b: 10.244 ± 0.005 Å
• c: 13.969 ± 0.006 Å
• α: 90°
• β: 105.319 ± 0.006°
• γ: 90°
• Cell volume: 2254.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No