Information card for entry 4106533

Structure parameters

• Formula: C54 H66 Cl2 N4 Ni O4
• Calculated formula: C54 H66 Cl2 N4 Ni O4
• SMILES: [Ni]12(Cl)(Cl)[n]3cc4CCCOc5ccc(CCCCCCCCc6ccc(OCCCc7c[n]2c(c2[n]1c(c3cc4)cc(c2)c1ccccc1)cc7)cc6)cc5.O(CC)CC.O=CN(C)C
• Title of publication: En Route to a Molecular Sheaf: Active Metal Template Synthesis of a [3]Rotaxane with Two Axles Threaded through One Ring
• Authors of publication: Hei Man Cheng; David A. Leigh; Francesca Maffei; Paul R. McGonigal; Alexandra M. Z. Slawin; Jhenyi Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12298 - 12303
• a: 48.61 ± 0.02 Å
• b: 13.472 ± 0.006 Å
• c: 15.627 ± 0.007 Å
• α: 90°
• β: 92.939 ± 0.01°
• γ: 90°
• Cell volume: 10220 ± 8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3606
• Residual factor for significantly intense reflections: 0.3104
• Weighted residual factors for significantly intense reflections: 0.6109
• Weighted residual factors for all reflections included in the refinement: 0.628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No