Information card for entry 7113843

Structure parameters

• Formula: C54 H71 Cl6 F12 N2 O13 P2
• Calculated formula: C52 H68 F12 N2 O13 P2
• SMILES: OCc1cc2OCCOCCOCCOCCOc3cc(OCCOCCOCCOCCOc(c2)c1)cc(c3)CO.[NH2+](Cc1ccccc1)Cc1cccc(c1)C[NH2+]Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Water assisted formation of a pseudorotaxane and its dimer based on a supramolecular cryptand
• Authors of publication: Huang, Feihe; Zakharov, Lev N.; Rheingold, Arnold L.; Jones, Jason W.; Gibson, Harry W.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 2122 - 2123
• a: 10.2441 ± 0.0007 Å
• b: 17.1962 ± 0.0011 Å
• c: 36.879 ± 0.003 Å
• α: 90°
• β: 95.119 ± 0.001°
• γ: 90°
• Cell volume: 6470.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1839
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103859
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No