Information card for entry 7034795

Structure parameters

• Formula: C192 H240 Cl8 Cu2 N40 O40 S8 Zn6
• Calculated formula: C128 H96 Cl8 N24 O24 S8 Zn8
• SMILES: [Zn]12345[O]=C(NC6S[Zn]7(SC8=[N]9[Zn]%10%11([O]=C(N8)c8ccccc8)(OC(=[N]79)COc7ccc(Cl)cc7)[O]=C(NC7S[Zn]8(SC9=[N]%12[Zn]%13%14([O]=C(N9)c9ccccc9)(OC(=[N]8%12)COc8ccc(Cl)cc8)[O]=C(NC8S[Zn]9(SC%12=[N]%15[Zn]%16%17([O]=C(N%12)c%12ccccc%12)(OC(=[N]9%15)COc9ccc(Cl)cc9)[O]=C(NC9S[Zn]%12(SC(=[N]5[N]%12=C(O3)COc3ccc(Cl)cc3)NC(=[O]2)c2ccccc2)[N]([N]%17=9)=C(O%16)COc2ccc(Cl)cc2)c2ccccc2)[N]([N]%14=8)=C(O%13)COc2ccc(Cl)cc2)c2ccccc2)[N]([N]%11=7)=C(O%10)COc2ccc(Cl)cc2)c2ccccc2)[N]([N]4=6)=C(O1)COc1ccc(Cl)cc1)c1ccccc1
• 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: 18.813 ± 0.004 Å
• b: 18.842 ± 0.004 Å
• c: 31.129 ± 0.006 Å
• α: 96.26 ± 0.03°
• β: 101.21 ± 0.03°
• γ: 90.8 ± 0.03°
• Cell volume: 10752 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.2612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No