Information card for entry 1515556

Structure parameters

• Formula: C96 H102 Cl N5 O20
• Calculated formula: C96 H102 Cl N5 O20
• SMILES: [Cl-].C[n+]1cc2cc(c1)C(=O)NCCOc1ccc(cc1)OCCOCC=CCOCCOc1ccc(cc1)OCCNC2=O.c1c2cccc1C(=O)NCCOc1ccc(cc1)OCCOc1c3cc(cc1CC1=CC(=O)C=C(C1=O)Cc1cc(cc(c1OCCOc1ccc(cc1)OCCNC2=O)CC1=CC(=O)C=C(C1=O)C3)C(C)(C)C)C(C)(C)C
• 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: 11.009 ± 0.007 Å
• b: 17.213 ± 0.01 Å
• c: 25.06 ± 0.016 Å
• α: 73.3 ± 0.02°
• β: 82.6 ± 0.03°
• γ: 79.77 ± 0.03°
• Cell volume: 4461 ± 5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.12
• Weighted residual factors for all reflections: 0.3295
• Weighted residual factors for significantly intense reflections: 0.3229
• Weighted residual factors for all reflections included in the refinement: 0.3295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0058
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No