Information card for entry 1518177

Structure parameters

• Formula: C51 H44 F12 N6 O13 P2
• Calculated formula: C51 H44 F12 N6 O13 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2nc(Oc3cc4Oc5nc(Oc6cc1cc(OCCOCCOCCOCCOCCOc(c4)c3)c6)cnc5)cnc2.O=C(C)C.O=C(C)C.O=C(C)C.[n+]1(C)ccc(cc1)c1cc[n+](C)cc1
• Title of publication: [2]Pseudorotaxanes and [2]catenanes constructed by oxacalixcrowns/viologen molecular recognition motifs.
• Authors of publication: Liu, Hua; Li, Xiao-Yan; Zhao, Xiao-Li; Liu, Yahu A.; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5894 - 5897
• a: 16.4977 ± 0.0007 Å
• b: 18.1051 ± 0.0008 Å
• c: 19.5351 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5835 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No