Information card for entry 7105547

Structure parameters

• Formula: C98 H108 Cl4 F12 Ir4 N8 O12 S4
• Calculated formula: C98 H108 Cl4 F12 Ir4 N8 O12 S4
• SMILES: c12c3cc4c(c1)C=[N](c1ccc(cc1)C)[Ir]15674([c]4([c]1([c]5([c]6([c]74C)C)C)C)C)[n]1cc[n](cc1)[Ir]14567(c8c(cc9c(c8)C=[N](c8ccc(cc8)C)[Ir]8%10%11%129([n]9cc[n](cc9)[Ir]9%13%14%152([N](=C3)c2ccc(cc2)C)[c]2([c]9([c]%13([c]%14([c]%152C)C)C)C)C)[c]2([c]8([c]%10([c]%11([c]%122C)C)C)C)C)C=[N]1c1ccc(cc1)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.C(Cl)Cl.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].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: 16.551 ± 0.01 Å
• b: 34.96 ± 0.02 Å
• c: 21.073 ± 0.013 Å
• α: 90°
• β: 106.644 ± 0.009°
• γ: 90°
• Cell volume: 11682 ± 12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No