Information card for entry 1568557

Structure parameters

• Formula: C43 H46 B1.5 Cu1.5 F6 N8 O2
• Calculated formula: C43 H46 B1.5 Cu1.5 F6 N8 O2
• Title of publication: Helical fluxionality: numerical frustration drives concerted low-barrier screw motions of a tricopper cluster.
• Authors of publication: Kim, Heechan; Shin, Juhwan; Kim, Seyong; Lee, Dongwhan
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3265 - 3269
• a: 29.3549 ± 0.0002 Å
• b: 14.3817 ± 0.0001 Å
• c: 21.2892 ± 0.0002 Å
• α: 90°
• β: 106.304 ± 0.001°
• γ: 90°
• Cell volume: 8626.3 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No