Information card for entry 4113351

Structure parameters

• Common name: 04049m
• Formula: C37 H48 Cu N3 O
• Calculated formula: C37 H48 Cu N3 O
• 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: 8.8419 ± 0.0008 Å
• b: 20.167 ± 0.0018 Å
• c: 20.2321 ± 0.0018 Å
• α: 102.313 ± 0.002°
• β: 96.573 ± 0.002°
• γ: 97.252 ± 0.002°
• Cell volume: 3459.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No