Information card for entry 7120600

Structure parameters

• Formula: C72 H59 Cu N3 O2
• Calculated formula: C72 H59 Cu N3 O2
• Title of publication: Reactivity of a Stable Copper-Dioxygen Complex
• Authors of publication: Betley, Theodore; Iovan, Diana A.; Wrobel, Alexandra T.; McClelland, Arthur A.; Scharf, Austin B.; Edouard, Guy A.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 20.4795 ± 0.0012 Å
• b: 17.6321 ± 0.001 Å
• c: 15.3822 ± 0.0015 Å
• α: 90°
• β: 97.214 ± 0.004°
• γ: 90°
• Cell volume: 5510.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No