Information card for entry 4068074

Structure parameters

• Formula: C198 H204 F18 Ir6 N18 O24 S6
• Calculated formula: C196 H188 F12 Ir6 N18 O18 S4
• SMILES: c12c3cc4c(c1)C=[N](c1ccccc1)[Ir]15674([n]4ccc(c8nc9nc(n8)c8cc[n](cc8)[Ir]8%10%11%12%13([N](=Cc%14cc%15c(cc8%14)C=[N](c8ccccc8)[Ir]8%14%16%17%15([n]%15ccc(c%18nc(nc(n%18)c%18cc[n](cc%18)[Ir]%18%19%20%21%22(c%23cc%24c(cc%23C=[N]%18c%18ccccc%18)[Ir]%18%23%25%26([N](=C%24)c%24ccccc%24)([n]%24ccc9cc%24)[c]9([c]%26([c]%25([c]%23([c]%189C)C)C)C)C)[c]9([c]%19([c]%20([c]%21([c]%229C)C)C)C)C)c9cc[n]([Ir]%18%19%20%212([N](=C3)c2ccccc2)[c]2([c]%21([c]%20([c]%19([c]%182C)C)C)C)C)cc9)cc%15)[c]2([c]8([c]%14([c]%16([c]%172C)C)C)C)C)c2ccccc2)[c]2([c]%10([c]%11([c]%12([c]%132C)C)C)C)C)cc4)[c]2([c]1([c]5([c]6([c]72C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.c12c3c4c5c6ccc4ccc3ccc1ccc1c2c5c(cc6)cc1.CCOCC.CO.CO.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].CCOCC.CO.CO
• Title of publication: Efficient Route to Organometallic Cage Formation via C‒H Activation-Directed Muticomponent Assembly Accompanying Aromatic Guest Encapsulation
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Hor, T. S. Andy; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 995
• a: 37.877 ± 0.008 Å
• b: 20.798 ± 0.005 Å
• c: 30.783 ± 0.012 Å
• α: 90°
• β: 116.856 ± 0.002°
• γ: 90°
• Cell volume: 21634 ± 11 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• 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: 0.1313
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2252
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No