Information card for entry 7150128

Structure parameters

• Formula: C31 H38 O9
• Calculated formula: C31 H38 O9
• SMILES: O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)ccc(c3)COc1ccccc1)cccc2
• Title of publication: Branched [n]rotaxanes (n = 2-4) from multiple dibenzo-24-crown-8 ether wheels and 1,2-bis(4,4'-dipyridinium)ethane axles.
• Authors of publication: Loeb, Stephen J.; Tramontozzi, David A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1393 - 1401
• a: 8.5216 ± 0.0013 Å
• b: 8.6643 ± 0.0013 Å
• c: 10.4987 ± 0.0016 Å
• α: 92.857 ± 0.003°
• β: 96.328 ± 0.003°
• γ: 113.673 ± 0.003°
• Cell volume: 701.82 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2346
• Weighted residual factors for all reflections included in the refinement: 0.2429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No