Information card for entry 4068075

Structure parameters

• Formula: C184 H178 F18 Ir6 N18 O18 S6
• Calculated formula: C182 H178 F12 Ir6 N18 O12 S4
• SMILES: [Ir]123456([N](=Cc7c2cc2c([Ir]89%10%11([N](=C2)c2ccc(cc2)C)([n]2ccc(c%12nc%13nc(n%12)c%12cc[n]([Ir]%14%15%16%17%18([N](=Cc%19c%14cc%14c([Ir]%20%21%22%23([N](=C%14)c%14ccc(cc%14)C)([n]%14ccc(c%24nc(nc(n%24)c%24cc[n]([Ir]%25%26%27%28%29([N](=Cc%30c%25cc%25c([Ir]%31%32%33%34([N](=C%25)c%25ccc(cc%25)C)([n]%25ccc%13cc%25)[c]%13([c]%31([c]%32([c]%33([c]%34%13C)C)C)C)C)c%30)c%13ccc(cc%13)C)[c]%13([c]%26([c]%27([c]%28([c]%29%13C)C)C)C)C)cc%24)c%13cc[n]1cc%13)cc%14)[c]1([c]%20([c]%21([c]%22([c]%231C)C)C)C)C)c%19)c1ccc(cc1)C)[c]1([c]%18([c]%17([c]%16([c]%151C)C)C)C)C)cc%12)cc2)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)c7)c1ccc(cc1)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc2ccc3cccc4ccc(c1)c2c34
• 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: 56.022 ± 0.004 Å
• b: 25.982 ± 0.002 Å
• c: 38.976 ± 0.003 Å
• α: 90°
• β: 131.891 ± 0.001°
• γ: 90°
• Cell volume: 42232 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1394
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No