Information card for entry 7116469

Structure parameters

• Formula: C62 H73 F12 N2 O13 P3
• Calculated formula: C62 H73 F12 N2 O13 P3
• SMILES: c1(ccccc1)P1(=O)Cc2ccc(cc2)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COc2ccc(cc2)C1.C[n+]1ccc(cc1)c1cc[n+](cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: P[double bond, length as m-dash]O functional group-containing cryptands: from supramolecular complexes to poly[2]pseudorotaxanes.
• Authors of publication: Wang, Qi; Cheng, Ming; Xiong, Shuhan; Hu, Xiao-Yu; Jiang, Juli; Wang, Leyong; Pan, Yi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 13
• Pages of publication: 2667 - 2670
• a: 17.2062 ± 0.0004 Å
• b: 23.6008 ± 0.0005 Å
• c: 18.4826 ± 0.0004 Å
• α: 90°
• β: 90.615 ± 0.002°
• γ: 90°
• Cell volume: 7505 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No