Information card for entry 4102246

Structure parameters

• Formula: C31 H39 Cl2 Cu N O4
• Calculated formula: C31 H39 Cl2 Cu N O4
• SMILES: [Cu]12(Cl)(Cl)[O]3Cc4ccc(OCCCCCCCCCCOc5ccc(C[O]2Cc2[n]1c(C3)ccc2)cc5)cc4
• 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: 17.5116 ± 0.0011 Å
• b: 8.6269 ± 0.0005 Å
• c: 21.0769 ± 0.0014 Å
• α: 90°
• β: 104.229 ± 0.003°
• γ: 90°
• Cell volume: 3086.4 ± 0.3 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: 0.049
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No