Information card for entry 7108155

Structure parameters

• Formula: C70 H84 F12 N4 O20 P2
• Calculated formula: C70 H84 F12 N4 O20 P2
• SMILES: COc1c(cc(cc1OC)C(=O)OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(COC(=O)c1cc(c(c(c1)OC)OC)OC)c3)OC.[F-][P](F)(F)(F)(F)F.[n+]1(C)cc2c3c(c1)ccc1c3c(cc2)c[n+](C)c1.N#CC.[F-][P](F)(F)(F)(F)F.N#CC
• Title of publication: A chemical-responsive bis(m-phenylene)-32-crown-10/2,7-diazapyrenium salt [2]pseudorotaxane
• Authors of publication: Xuzhou Yan; Xiujuan Wu; Peifa Wei; Mingming Zhang; Feihe Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8201
• a: 11.139 ± 0.0009 Å
• b: 11.9736 ± 0.0007 Å
• c: 15.3398 ± 0.001 Å
• α: 110.014 ± 0.006°
• β: 106.655 ± 0.007°
• γ: 94.675 ± 0.006°
• Cell volume: 1804.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No