Information card for entry 1560203

Structure parameters

• Formula: C39 H39 B Cu F20 N4 P3
• Calculated formula: C39 H39 B Cu F20 N4 P3
• SMILES: [Cu]123[N](=P(C)(C)C)CC[N]3(CC[N]1=P(C)(C)C)CC[N]2=P(C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 13.443 ± 0.0019 Å
• b: 14.253 ± 0.002 Å
• c: 14.599 ± 0.002 Å
• α: 93.503 ± 0.007°
• β: 105.397 ± 0.006°
• γ: 107.916 ± 0.006°
• Cell volume: 2534.8 ± 0.6 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: 0.0558
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No