Information card for entry 1515557

Structure parameters

• Formula: C102 H110 Cl N5 O22
• Calculated formula: C102 H110 Cl N5 O22
• SMILES: c12cc(ccc1)C(=O)NCCOc1ccc(OCCOc3c4CC5=CC(=O)C=C(Cc6c(OCCOc7ccc(OCCNC2=O)cc7)c(cc(c6)C(C)(C)C)CC2=CC(=O)C=C(Cc3cc(c4)C(C)(C)C)C2=O)C5=O)cc1.[Cl-].c1ccccc1C[n+]1cc2cc(c1)C(=O)NCCOc1ccc(OCCOC/C=C/COCCOc3ccc(OCCNC2=O)cc3)cc1.O.O
• 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: 12.2168 ± 0.0013 Å
• b: 24.953 ± 0.003 Å
• c: 31.028 ± 0.003 Å
• α: 90°
• β: 97.622 ± 0.001°
• γ: 90°
• Cell volume: 9375.2 ± 1.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections: 0.1927
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0548
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No