Information card for entry 1513558

Structure parameters

• Formula: C74 H83 F6 N7 O15 P
• Calculated formula: C66 H66 F6 N6 O14 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O=C(OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(COC(=O)c1ncccc1)c3)c1ncccc1.[n+]1(ccc(cc1)c1cc[n+](cc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N
• Title of publication: Metallosupramolecular poly[2]pseudorotaxane constructed by metal coordination and crown-ether-based molecular recognition.
• Authors of publication: Wei, Peifa; Li, Jinying; Yan, Xuzhou; Zhou, Qizhong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 126 - 129
• a: 19.2525 ± 0.0015 Å
• b: 26.897 ± 0.002 Å
• c: 16.0354 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8303.7 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0854
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No