Information card for entry 7704449

Structure parameters

• Formula: C8 H6 Cu N4 O4
• Calculated formula: C8 H6 Cu N4 O4
• Title of publication: Highly efficient Cu(ii)-pyrazoledicarboxylate heterogeneous catalysts for a base-free aerobic oxidation of benzylic alcohol to benzaldehyde with hydrogen peroxide as the oxidant.
• Authors of publication: Cheng, Mei-Ling; Qin, Meng-Na; Sun, Lin; Liu, Lu; Liu, Qi; Tang, Xiao-Yan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 23
• Pages of publication: 7758 - 7765
• a: 11.2659 ± 0.0015 Å
• b: 10.3109 ± 0.0014 Å
• c: 8.5702 ± 0.0012 Å
• α: 90°
• β: 90.741 ± 0.003°
• γ: 90°
• Cell volume: 995.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0469
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No