Information card for entry 7105546

Structure parameters

• Formula: C98 H112 F12 Ir4 N8 O18 S4
• Calculated formula: C98 H112 F12 Ir4 N8 O18 S4
• SMILES: c12c3cc4c(c2)C=[N](c2ccc(OC)cc2)[Ir]25674([n]4cc[n](cc4)[Ir]489%10%11(c%12cc%13c(cc%12C=[N]4c4ccc(OC)cc4)[Ir]4%12%14%15([N](=C%13)c%13ccc(OC)cc%13)([n]%13cc[n]([Ir]%16%17%18%191([N](=C3)c1ccc(OC)cc1)[c]1([c]%16([c]%17([c]%18([c]%191C)C)C)C)C)cc%13)[c]1([c]%15([c]%14([c]%12([c]41C)C)C)C)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]7(C)[c]6([c]5([c]21C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].OC.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].OC
• 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: 17.03 ± 0.03 Å
• b: 18.63 ± 0.03 Å
• c: 17.4 ± 0.03 Å
• α: 90°
• β: 114.6 ± 0.02°
• γ: 90°
• Cell volume: 5019 ± 15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1298
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No