Information card for entry 1512586

Structure parameters

• Formula: C51 H61 F6 N2 O13 P
• Calculated formula: C51 H61 F6 N2 O13 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O=C(OCCCCC[NH2+]Cc1ccc(OCC#CC#CCOc2ccc(cc2)COC(=O)c2ccc3OCCOCCOCCOCCOCCOCCOc3c2)cc1)Nc1ccccc1
• Title of publication: Benzo-21-crown-7-Based [1]Rotaxanes: Syntheses, X-ray Crystal Structures, and Dynamic Characteristics
• Authors of publication: Zhou, Qizhong; Wei, Peifa; Zhang, Yanyan; Yu, Yihua; Yan, Xuzhou
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5350
• a: 12.7853 ± 0.0004 Å
• b: 13.9375 ± 0.0005 Å
• c: 17.3593 ± 0.0005 Å
• α: 72.293 ± 0.003°
• β: 70.801 ± 0.003°
• γ: 73.133 ± 0.003°
• Cell volume: 2720.04 ± 0.16 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1215
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.2588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No