Information card for entry 7120598

Structure parameters

• Formula: C72 H54 Cu N2 O
• Calculated formula: C72 H54 Cu N2 O
• SMILES: [Cu]1([n]2c(c3c(c4ccccc4)cc(cc3c3ccccc3)c3ccccc3)ccc2=C(c2n1c(cc2)c1c(c2ccccc2)cc(cc1c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)Oc1ccccc1
• 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: 19.3286 ± 0.0007 Å
• b: 13.5791 ± 0.0008 Å
• c: 20.9099 ± 0.0013 Å
• α: 90°
• β: 98.604 ± 0.001°
• γ: 90°
• Cell volume: 5426.4 ± 0.5 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: 0.1105
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No