Information card for entry 1507549

Structure parameters

• Formula: C80 H100 F12 N4 O20 P2
• Calculated formula: C80 H100 F12 N4 O20 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12.O1CCOCCOCCOc2ccccc2OCCOCCOCCOc2ccccc12.c1ccccc1C[NH2+]Cc1c2ccccc2c(c2ccccc12)C[NH2+]Cc1ccccc1.N(=O)(=O)C.N(=O)(=O)C
• Title of publication: Toward Interlocked Molecules beyond Catenanes and Rotaxanes
• Authors of publication: Chang, Theresa; Heiss, Aaron M.; Cantrill, Stuart J.; Fyfe, Matthew C. T.; Pease, Anthony R.; Rowan, Stuart J.; Stoddart, J. Fraser; Williams, David J.
• Journal of publication: Organic Letters
• Year of publication: 2000
• Journal volume: 2
• Journal issue: 19
• Pages of publication: 2943
• a: 12.044 ± 0.002 Å
• b: 25.471 ± 0.002 Å
• c: 14.6318 ± 0.0015 Å
• α: 90°
• β: 113.524 ± 0.009°
• γ: 90°
• Cell volume: 4115.6 ± 0.9 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections: 0.1729
• Weighted residual factors for significantly intense reflections: 0.1639
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No