Information card for entry 1552831

Structure parameters

• Formula: C97 H140.42 N11 O20
• Calculated formula: C97.002 H140.424 N11 O20
• SMILES: c1c2Cc3cc(OCCN4CCOCC4)c(Cc4c(OCCN5CCOCC5)cc(Cc5c(OCCN6CCOCC6)cc(Cc6cc(OCCN7CCOCC7)c(Cc(cc2OCCN2CCOCC2)c1OCCN1CCOCC1)cc6OCCN1CCOCC1)c(OCCN1CCOCC1)c5)c(OCCN1CCOCC1)c4)cc3OCCN1CCOCC1.C(#N)C
• Title of publication: Dual-Responsive [2]Pseudorotaxane On the basis of a pH-Sensitive Pillar[5]arene and Its Application in the Fabrication of Metallosupramolecular Polypseudorotaxane
• Authors of publication: Xia, Danyu; Wang, Liyun; Lv, Xiaoqing; Chao, Jianbin; Wei, Xuehong; Wang, Pi
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 2716
• a: 14.961 ± 0.003 Å
• b: 16.55 ± 0.003 Å
• c: 21.063 ± 0.004 Å
• α: 101.77 ± 0.03°
• β: 92.13 ± 0.03°
• γ: 103.45 ± 0.03°
• Cell volume: 4946 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No