Information card for entry 1560199

Structure parameters

• Formula: C65 H65 Cu F3 N4 O4 P3 S
• Calculated formula: C65 H65 Cu F3 N4 O4 P3 S
• Title of publication: Using internal electrostatic fields to manipulate the valence manifolds of copper complexes
• Authors of publication: Weberg, Alexander B.; McCollom, Samuel P.; Thierer, Laura M.; Gau, Michael R.; Carroll, Patrick J.; Tomson, Neil C.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4395 - 4404
• a: 10.6937 ± 0.0004 Å
• b: 10.7364 ± 0.0004 Å
• c: 25.1952 ± 0.001 Å
• α: 88.365 ± 0.002°
• β: 83.658 ± 0.002°
• γ: 83.887 ± 0.002°
• Cell volume: 2858.25 ± 0.19 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: 0.0914
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No