Information card for entry 7105550

Structure parameters

• Formula: C92 H98 F12 Ir4 N8 O13 S4
• Calculated formula: C90 H96 F6 Ir4 N8 O7 S2
• SMILES: c12ccccc1C=[N]1c3ccc([N]4=Cc5c(cccc5)[Ir]56784([n]4cc[n](cc4)[Ir]49%10%11%12([N](=Cc%13c4cccc%13)c4ccc([N]%13=Cc%14c(cccc%14)[Ir]%14%15%16%17%13([n]%13cc[n](cc%13)[Ir]%13%18%19%2021[c]1([c]%19([c]%20([c]%13([c]%181C)C)C)C)C)[c]1([c]%17([c]%16([c]%15([c]%141C)C)C)C)C)cc4)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)cc3.FC(S(=O)(=O)[O-])(F)F.FC(F)(S(=O)(=O)[O-])F.O
• 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: 27.719 ± 0.012 Å
• b: 22.208 ± 0.012 Å
• c: 20.173 ± 0.01 Å
• α: 90°
• β: 119.209 ± 0.009°
• γ: 90°
• Cell volume: 10839 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No