Information card for entry 1513559

Structure parameters

• Formula: C89 H91 F12 N8 O14.5 P2
• Calculated formula: C82 H78 F12 N6 O14 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(COC(=O)c1ccc(/C=C/c2ccncc2)cc1)c3)c1ccc(cc1)/C=C/c1ccncc1.[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: 12.1292 ± 0.0005 Å
• b: 12.9727 ± 0.0005 Å
• c: 15.079 ± 0.0006 Å
• α: 88.779 ± 0.003°
• β: 87.358 ± 0.003°
• γ: 82.905 ± 0.003°
• Cell volume: 2351.69 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1819
• Residual factor for significantly intense reflections: 0.143
• Weighted residual factors for significantly intense reflections: 0.409
• Weighted residual factors for all reflections included in the refinement: 0.4389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.608
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No