Information card for entry 4102248

Structure parameters

• Formula: C37.5 H46 Cl2 N2 O5 Zn
• Calculated formula: C37.5 H42 Cl2 N2 O5 Zn
• SMILES: [Zn]12(Cl)(Cl)[n]3c4c5[n]2c(C[O]1Cc1ccc(OCCCCCCCCCCOc2ccc(COCc3ccc4)cc2)cc1)ccc5.O.CC(=O)C
• Title of publication: Diels-Alder Active-Template Synthesis of Rotaxanes and Metal-Ion-Switchable Molecular Shuttles
• Authors of publication: James D. Crowley; Kevin D. Hänni; David A. Leigh; Alexandra M. Z. Slawin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5309 - 5314
• a: 18.1258 ± 0.0018 Å
• b: 15.0266 ± 0.0014 Å
• c: 14.6076 ± 0.0015 Å
• α: 90°
• β: 105.704 ± 0.006°
• γ: 90°
• Cell volume: 3830.1 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No