Information card for entry 7118410

Structure parameters

• Formula: C95.5 H129.25 F12 N3.75 O24 P2
• Calculated formula: C92 H124 F12 N2 O24 P2
• SMILES: O(c1c2Cc3c(OCCOC)cc(Cc4c(OCCOC)cc(Cc5c(OCCOC)cc(Cc6c(OCCOC)cc(Cc7c(OCCOC)cc(Cc(c(OCCOC)c2)c1)c(OCCOC)c7)c(OCCOC)c6)c(OCCOC)c5)c(OCCOC)c4)c(OCCOC)c3)CCOC.[n+]1(ccc(cc1)/C=C/c1cc[n+](cc1)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A pillar[6]arene-based [2]pseudorotaxane in solution and in the solid state and its photo-responsive self-assembly behavior in solution
• Authors of publication: Danyu Xia; Peifa Wei; Bingbing Shi; Feihe Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 513
• a: 31.6051 ± 0.0011 Å
• b: 13.3823 ± 0.0005 Å
• c: 24.6753 ± 0.0007 Å
• α: 90°
• β: 90.155 ± 0.003°
• γ: 90°
• Cell volume: 10436.4 ± 0.6 ų
• Cell temperature: 171.9 K
• Ambient diffraction temperature: 171.9 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No