Information card for entry 7103369

Structure parameters

• Formula: C56 H62 O6
• Calculated formula: C56 H62 O6
• SMILES: c1(cccc(c1OCCOCCOc1cccc2c(cccc12)C#CC#Cc1c2cccc(OCCOCCOc3c(cccc3C(C)C)C(C)C)c2ccc1)C(C)C)C(C)C
• Title of publication: An interdigitated functionally rigid [2]rotaxane.
• Authors of publication: Yoon, Il; Miljanić, Ognjen S; Benítez, Diego; Khan, Saeed I; Stoddart, J Fraser
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 38
• Pages of publication: 4561 - 4563
• a: 10.235 ± 0.003 Å
• b: 8.654 ± 0.002 Å
• c: 27.061 ± 0.007 Å
• α: 90°
• β: 90.967 ± 0.003°
• γ: 90°
• Cell volume: 2396.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No