Information card for entry 7034794

Structure parameters

• Formula: C180 H213 Cl8 Cu0.78 N37 O37 S8 Zn7.22
• Calculated formula: C128 H96 Cl8 N24 O24 S8 Zn8
• SMILES: [Zn]12345[N]6[N]([Zn]7(SC=6NC(=[O]2)c2ccccc2)SC2NC(=[O][Zn]689([N]=2[N]7=C(O6)COc2ccc(Cl)cc2)[N]2[N]([Zn]6(SC=2NC(=[O]8)c2ccccc2)SC2NC(=[O][Zn]78%10([N]=2[N]6=C(O7)COc2ccc(Cl)cc2)[N]2[N]([Zn]6(SC=2NC(=[O]8)c2ccccc2)SC2NC(=[O][Zn]78%11([N]=2[N]6=C(O7)COc2ccc(Cl)cc2)[N]2[N]([Zn]6(SC=2[N]=C(O8)c2ccccc2)SC(NC(=[O]4)c2ccccc2)=[N]1[N]6=C(O5)COc1ccc(Cl)cc1)=C(O%11)COc1ccc(Cl)cc1)c1ccccc1)=C(O%10)COc1ccc(Cl)cc1)c1ccccc1)=C(O9)COc1ccc(Cl)cc1)c1ccccc1)=C(O3)COc1ccc(Cl)cc1
• 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: 18.852 ± 0.004 Å
• b: 19.026 ± 0.004 Å
• c: 31.163 ± 0.006 Å
• α: 96.31 ± 0.03°
• β: 101.99 ± 0.03°
• γ: 90.83 ± 0.03°
• Cell volume: 10859 ± 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: 0.1156
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2225
• Weighted residual factors for all reflections included in the refinement: 0.2441
• 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