Information card for entry 4347670

Structure parameters

• Common name: usu225
• Formula: C37 H31 Cl Cu N4 O6
• Calculated formula: C37 H31 Cl Cu N4 O6
• SMILES: [Cu]123(OC(=O)c4ccccc4)[n]4ccccc4C[N]1(Cc1[n]2c(ccc1)c1ccccc1)Cc1[n]3c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Anion Effects in Oxidative Aliphatic Carbon-Carbon Bond Cleavage Reactions of Cu(II) Chlorodiketonate Complexes.
• Authors of publication: Saraf, Sushma L.; Miłaczewska, Anna; Borowski, Tomasz; James, Christopher D.; Tierney, David L.; Popova, Marina; Arif, Atta M.; Berreau, Lisa M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 14
• Pages of publication: 6916 - 6928
• a: 11.0622 ± 0.0003 Å
• b: 24.4722 ± 0.0006 Å
• c: 12.2273 ± 0.0003 Å
• α: 90°
• β: 100.617 ± 0.001°
• γ: 90°
• Cell volume: 3253.46 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No