Information card for entry 7135807

Structure parameters

• Chemical name: 4C_CuRot
• Formula: C126 H160 Cu F6 N6 O9 P
• Calculated formula: C126 H160 Cu F6 N6 O9 P
• Title of publication: Tuning the Interlocking in Partially Saturated Copper(I) Rotaxane Complexes for O2-to-H2O Electrocatalytic Reduction
• Authors of publication: Zhang, Yan; Yau, Hei Tung; Chen, Qi-Fa; Deng, Yulin; Ying, Zhuoliang; Lee, Seungkyu; Au-Yeung, Ho Yu; Tse, Edmund C. M.
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 14.1927 ± 0.001 Å
• b: 16.1321 ± 0.001 Å
• c: 27.927 ± 0.002 Å
• α: 90.618 ± 0.005°
• β: 104.435 ± 0.005°
• γ: 108.908 ± 0.004°
• Cell volume: 5828.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No