Information card for entry 1569737

Structure parameters

• Formula: C18 H25 Cl2 Cu N5 O8.5
• Calculated formula: C18 H25 Cl2 Cu N5 O8.5
• SMILES: [Cu]123([n]4c(cccc4)C[N]2(CC[N]3(C)C)Cc2[n]1cccc2)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 20.0899 ± 0.0017 Å
• b: 10.2143 ± 0.001 Å
• c: 23.1418 ± 0.0018 Å
• α: 90°
• β: 101.316 ± 0.007°
• γ: 90°
• Cell volume: 4656.5 ± 0.7 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No