Information card for entry 1516043

Structure parameters

• Formula: C53 H64.5 F12 N5.5 O10 P2
• Calculated formula: C50 H60 F12 N4 O10 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2c(c3ccncc3)cc(OCCOCCOCCOCCOc3ccc(OCCOCCOCCOCC1)cc3)c(c2)c1ccncc1.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C
• Title of publication: Supramolecular Side-Chain Poly[2]pseudorotaxanes Formed by Orthogonal Coordination-Driven Self-Assembly and Crown-Ether-Based Host-Guest Interactions.
• Authors of publication: Xing, Hao; Wei, Peifa; Yan, Xuzhou
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2850 - 2853
• a: 10.9871 ± 0.0005 Å
• b: 15.0321 ± 0.0006 Å
• c: 19.4495 ± 0.0009 Å
• α: 67.41 ± 0.004°
• β: 87.04 ± 0.004°
• γ: 85.923 ± 0.004°
• Cell volume: 2957.3 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2402
• Weighted residual factors for all reflections included in the refinement: 0.2627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No