Information card for entry 7038741

Structure parameters

• Formula: C92 H114 Cl8 F12 Ir4 N6 O20 S4
• Calculated formula: C86 H94 Cl4 F12 Ir4 N6 O16 S4
• SMILES: c1cccc2C=C3C4=[O][Ir]5678(O4)([c]4([c]5([c]6([c]8([c]74C)C)C)C)C)[n]4ccc(C=Cc5cc[n](cc5)[Ir]56789(C(=Cc%10cccc[n]5%10)C5=[O][Ir]%10%11%12%13([n]%14ccc(C=Cc%15cc[n](cc%15)[Ir]%15%16%17%183([n]12)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)cc%14)(O5)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)cc4.FC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(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: Half-sandwich rhodium and iridium metallamacrocycles constructed via C-H activation.
• Authors of publication: Lin, Lin; Zhang, Ying-Ying; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 7014 - 7021
• a: 20.973 ± 0.003 Å
• b: 15.042 ± 0.002 Å
• c: 36.067 ± 0.005 Å
• α: 90°
• β: 101.963 ± 0.002°
• γ: 90°
• Cell volume: 11131 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1009
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No