Information card for entry 1515555

Structure parameters

• Formula: C70 H73 N5 O12
• Calculated formula: C70 H73 N5 O12
• SMILES: O1c2c3cc(cc2CC2=CC(=O)C=C(C2=O)Cc2c(OCCOc4ccc(OCCNC(=O)c5cccc(c5)C(=O)NCCOc5ccc(OCC1)cc5)cc4)c(cc(c2)C(C)(C)C)CC1=CC(=O)C=C(C1=O)C3)C(C)(C)C.N#CC.N#CC.N#CC
• Title of publication: Cation-induced molecular motion of spring-like [2]catenanes
• Authors of publication: Leontiev, Alexandre V.; Serpell, Christopher J.; White, Nicholas G.; Beer, Paul D.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 922
• a: 11.5815 ± 0.0001 Å
• b: 11.8231 ± 0.0001 Å
• c: 25.3961 ± 0.0003 Å
• α: 80.0523 ± 0.0004°
• β: 87.1768 ± 0.0004°
• γ: 66.4893 ± 0.0005°
• Cell volume: 3140.1 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections: 0.1259
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No