Information card for entry 4113350

Structure parameters

• Common name: 04027
• Formula: C66 H86 Cu2 N6
• Calculated formula: C66 H86 Cu2 N6
• SMILES: CC1=[N](c2c(cccc2C(C)C)C(C)C)[Cu](N(C(=C1)C)c1c(cccc1C(C)C)C(C)C)[N]#Cc1ccc(C#[N][Cu]2N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)cc1
• Title of publication: Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu-O2 Adducts
• Authors of publication: Nermeen W. Aboelella; Sergey V. Kryatov; Benjamin F. Gherman; William W. Brennessel; Victor G. Young; Ritimukta Sarangi; Elena V. Rybak-Akimova; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Christopher J. Cramer; William B. Tolman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16896 - 16911
• a: 16.6331 ± 0.0008 Å
• b: 16.6331 ± 0.0008 Å
• c: 23.423 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6480.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No