Information card for entry 7120597

Structure parameters

• Formula: C68 H54 Cu N2 O
• Calculated formula: C68 H54 Cu N2 O
• SMILES: [Cu]1([n]2c(c3c(c4ccccc4)cc(cc3c3ccccc3)c3ccccc3)ccc2=C(c2n1c(c1c(c3ccccc3)cc(c3ccccc3)cc1c1ccccc1)cc2)c1c(cc(cc1C)C)C)OCC
• 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: 19.6142 ± 0.0009 Å
• b: 13.5161 ± 0.0006 Å
• c: 20.0152 ± 0.0009 Å
• α: 90°
• β: 96.137 ± 0.002°
• γ: 90°
• Cell volume: 5275.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No