Information card for entry 4133345

Structure parameters

• Formula: C71 H86 Cl2 N9 O10.5 Zn
• Calculated formula: C71 H86 Cl1.5 N9 O8.5 Zn
• SMILES: c12cccc3CCCc4ccc(cc4)OCCCCOc4ccc(cc4)CCCc4cccc1[n]4[Zn]14([n]23)[n]2c(cn(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c2cccc(c3cn(c5cc(cc(c5)C(C)(C)C)C(C)(C)C)n[n]43)[n]12.CCOCC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond on Structure and Electronic Properties.
• Authors of publication: Cirulli, Martina; Kaur, Amanpreet; Lewis, James E. M.; Zhang, Zhihui; Kitchen, Jonathan A.; Goldup, Stephen M.; Roessler, Maxie M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 2
• Pages of publication: 879 - 889
• a: 17.6101 ± 0.0003 Å
• b: 19.8415 ± 0.0005 Å
• c: 21.9561 ± 0.0004 Å
• α: 78.626 ± 0.002°
• β: 79.156 ± 0.001°
• γ: 84.487 ± 0.002°
• Cell volume: 7372.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1638
• Residual factor for significantly intense reflections: 0.1364
• Weighted residual factors for significantly intense reflections: 0.3719
• Weighted residual factors for all reflections included in the refinement: 0.3981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.449
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No