Information card for entry 1569736

Structure parameters

• Formula: C20 H21 Cl2 Cu N5 O8
• Calculated formula: C20 H21 Cl2 Cu N5 O8
• SMILES: [Cu]123([N]#CC)[n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Mechanistic studies on catalytic alkane oxidation by Murahashi's O2/copper(ii)/aldehyde system
• Authors of publication: Yamaguchi, Kohei; Uemura, Yuya; Sugimoto, Hideki; Ito, Rin; Morimoto, Yuma; Itoh, Shinobu
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5859 - 5867
• a: 10.2096 ± 0.0011 Å
• b: 9.5739 ± 0.001 Å
• c: 12.8306 ± 0.0011 Å
• α: 90°
• β: 106.747 ± 0.007°
• γ: 90°
• Cell volume: 1200.9 ± 0.2 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No