Information card for entry 7034797

Structure parameters

• Formula: C166 H181.5 Cl8 Cu8 N33.5 O33.5 S8
• Calculated formula: C128 H96 Cl8 Cu8 N24 O24 S8
• SMILES: c1ccccc1C1=[O][Cu]2345OC([N]6[Cu]7([N]8[N]9=C(S7)NC(=[O][Cu]7%109([N]9[N](=C(O%10)COc%10ccc(cc%10)Cl)[Cu]%10([N]%11[N]%12=C(NC(=[O][Cu]%13%14%12(OC=%11COc%11ccc(cc%11)Cl)[O]=C(c%11ccccc%11)NC%11S[Cu]%12([N](=C(O%13)COc%13ccc(cc%13)Cl)[N]%14=%11)[N]%11[N]%13=C(S%12)NC(=[O][Cu]%12%14%13([N]%13[N](=C(O%14)COc%14ccc(cc%14)Cl)[Cu]%14([N]([N]3=C(NC(=[O]5)c3ccccc3)S%14)=C(O4)COc3ccc(cc3)Cl)SC=%13NC(=[O]%12)c3ccccc3)OC=%11COc3ccc(cc3)Cl)c3ccccc3)c3ccccc3)S%10)SC=9NC(=[O]7)c3ccccc3)OC=8COc3ccc(cc3)Cl)c3ccccc3)SC(N1)[N]2=6)COc1ccc(cc1)Cl
• Title of publication: Mixed-metal metallocavitands: a new approach to tune their electrostatic potentials for controllable selectivity towards substituted benzene derivatives.
• Authors of publication: Liu, Jian-Jun; Guan, Ying-Fang; Chen, Yong; Lin, Mei-Jin; Huang, Chang-Cang; Dai, Wen-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9370 - 9374
• a: 37.385 ± 0.008 Å
• b: 14.229 ± 0.003 Å
• c: 36.842 ± 0.007 Å
• α: 90°
• β: 109.73 ± 0.03°
• γ: 90°
• Cell volume: 18448 ± 7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.112
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2141
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No