Information card for entry 4126456

Structure parameters

• Formula: C40 H48 Cu Li O4
• Calculated formula: C40 H48 Cu Li O4
• SMILES: [Cu]12(c3c(cccc3)c3c1cccc3)c1c(cccc1)c1c2cccc1.[O]1(CCCC1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Organocopper(III) Spiro Complexes: Synthesis, Structural Characterization, and Redox Transformation.
• Authors of publication: Liu, Liang; Zhu, Miaomiao; Yu, Hai-Tao; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.5275 ± 0.0008 Å
• b: 22.2611 ± 0.0009 Å
• c: 19.3339 ± 0.0009 Å
• α: 90°
• β: 106.035 ± 0.005°
• γ: 90°
• Cell volume: 6836.6 ± 0.6 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No