Information card for entry 4126064

Structure parameters

• Formula: C122 H126 N22 O32 Zn4
• Calculated formula: C104 H80 N16 O24 Zn4
• SMILES: c1cccc2c3ccn4Cc5c6OCOc7c8Cn9ccc%10c%11cccc[n]%11[Zn]%11%12%13([n]9%10)[O]=C(O%11)c9cc(N)cc(c9)C9=[O][Zn]%10([n]12)([n]34)([O]=C(O%10)c1cc(N)cc(c1)C1=[O][Zn]234(O1)[n]1ccccc1c1ccn(Cc%10c%11OCOc5c5cc6[C@H](c7cc6c8OCOc7c(Cn8ccc%14c%15cccc[n]%15[Zn]%15%16([n]8%14)([O]=C(O%15)c8cc(N)cc(c8)C(=[O]%12)O%13)[O]=C(O%16)c8cc(N)cc(C(=[O]3)O4)c8)c3OCOc%10c(cc%11[C@H]5C)[C@@H](c3cc7[C@@H]6C)C)C)[n]21)O9
• Title of publication: Versatile Assembly of Metal-Coordinated Calix[4]resorcinarene Cavitands and Cages through Ancillary Linker Tuning.
• Authors of publication: Pei, Wen-Yuan; Xu, Guohai; Yang, Jin; Wu, Hui; Chen, Banglin; Zhou, Wei; Ma, Jian-Fang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 22
• Pages of publication: 7648 - 7656
• a: 25.8236 ± 0.001 Å
• b: 25.8236 ± 0.001 Å
• c: 12.2441 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8165.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.1845
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No