Information card for entry 7116565

Structure parameters

• Formula: C89 H106 F12 N4 O22 P2
• Calculated formula: C89 H106 F12 N4 O22 P2
• SMILES: c1c2cc3cc1OCCOCCOCCOCCOc1cc(cc(c1)OCCOCCOCCOCCO2)C(=O)NCCOc1c2cc(c(c1)Cc1cc(c(cc1OC)Cc1cc(c(cc1OC)Cc1cc(c(cc1OC)Cc1c(cc(c(c1)OC)C2)OC)OC)OC)OC)OCCNC3=O.c1cc(cc[n+]1C)c1cc[n+](cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A pillar[5]arene-fused cryptand: from orthogonal self-assembly to supramolecular polymer
• Authors of publication: Wang, Qi; Cheng, Ming; Zhao, Yue; Wu, Lin; Jiang, Juli; Wang, Leyong; Pan, Yi
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 17
• Pages of publication: 3623 - 3626
• a: 18.69 ± 0.003 Å
• b: 26.43 ± 0.004 Å
• c: 43.505 ± 0.007 Å
• α: 90°
• β: 97.138 ± 0.003°
• γ: 90°
• Cell volume: 21324 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.166
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No