Information card for entry 4133344

Structure parameters

• Formula: C65 H80 Cl3 F6 N3 O9 S2 Zn
• Calculated formula: C65 H80 Cl3 F6 N5 O9 S2 Zn
• SMILES: [Zn]1([n]2c3c4[n]1c(ccc4)CCCc1ccc(OCCCCOc4ccc(CCCc2ccc3)cc4)cc1)([n]1nn(c2cc(cc(C(C)(C)C)c2)C(C)(C)C)cc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(OS(=O)(=O)C(F)(F)F)[OH2].FC(F)(F)S(=O)(=O)[O-].ClC(Cl)Cl
• 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: 11.882 ± 0.002 Å
• b: 16.596 ± 0.003 Å
• c: 17.724 ± 0.004 Å
• α: 88.443 ± 0.005°
• β: 86.436 ± 0.006°
• γ: 79.605 ± 0.006°
• Cell volume: 3430.6 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0455
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No