Information card for entry 1520297

Structure parameters

• Common name: Pseudorotaxane of propionic acid
• Formula: C52 H60 Br N4 O18 S2
• Calculated formula: C52 H60 Br N4 O18 S2
• SMILES: [Br-].S(=O)(=O)([O-])c1ccc2OCCOCCOCCOc3c(OCCOCCOCCOc2c1)ccc(S(=O)(=O)[O-])c3.OC(=O)CC[n+]1ccc(c2cc[n+](CC[n+]3ccc(cc3)c3cc[n+](cc3)CCC(=O)O)cc2)cc1
• Title of publication: Electrostatic Kinetic Barriers in the Threading/Dethreading Motion of a Rotaxane-like Complex.
• Authors of publication: Carrasco-Ruiz, Anayeli; Tiburcio, Jorge
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1858 - 1861
• a: 26.6011 ± 0.001 Å
• b: 19.037 ± 0.0009 Å
• c: 14.4208 ± 0.0005 Å
• α: 90°
• β: 114.731 ± 0.002°
• γ: 90°
• Cell volume: 6633 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1888
• Residual factor for significantly intense reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.3612
• Weighted residual factors for all reflections included in the refinement: 0.3904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.302
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No