Information card for entry 4103502

Structure parameters

• Common name: 10075
• Formula: C40 H50 Cu N4 O2
• Calculated formula: C40 H50 Cu N4 O2
• SMILES: [Cu]12(N(C(=O)c3[n]1c(ccc3)C(=O)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(cc1)C(C)(C)C
• Title of publication: An Anionic, tetragonal Copper(II) Superoxide Complex
• Authors of publication: Patrick J. Donoghue; Aalo K. Gupta; David W. Boyce; Christopher J. Cramer; William B. Tolman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15869 - 15871
• a: 10.724 ± 0.003 Å
• b: 15.122 ± 0.005 Å
• c: 11.474 ± 0.004 Å
• α: 90°
• β: 97.422 ± 0.004°
• γ: 90°
• Cell volume: 1845.1 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No