Information card for entry 4126066

Structure parameters

• Formula: C139 H123 N21 O29 Zn4
• Calculated formula: C124 H88 N16 O24 Zn4
• SMILES: c12c3c4cc5c1OCOc1c6c7c(cc1C5C)C(c1c(c5c8c(c1)C(c1c(c(c(c(c1)C4C)OCO3)Cn1[n]3c(cc1)c1[n](cccc1)[Zn]143OC(=[O]1)c1cc(cc(c1)C(=O)O[Zn]13([n]9n(C2)ccc9c2cccc[n]12)OC(=[O]3)c1cc(cc(c1)C(=O)O[Zn]12([n]3n(C6)ccc3c3[n]1cccc3)OC(=[O]2)c1cc(cc(c1)C(=O)O[Zn]12([n]3n(C5)ccc3c3[n]1cccc3)OC(=[O]2)c1cc(cc(c1)C(=O)O4)c1ccncc1)c1ccncc1)c1ccncc1)c1ccncc1)OCO8)C)OCO7)C
• 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: 26.2705 ± 0.0007 Å
• b: 26.2705 ± 0.0007 Å
• c: 12.6469 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8728.1 ± 0.8 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: 0.139
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.2532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No