Information card for entry 7129722

Structure parameters

• Formula: C40 H42 Cu2 N2 O12
• Calculated formula: C40 H42 Cu2 N2 O12
• SMILES: [Cu]1234([Cu]([O]=C(O1)Cc1ccc(OC)cc1)(OC(=[O]4)Cc1ccc(OC)cc1)([O]=C(O3)Cc1ccc(OC)cc1)(OC(=[O]2)Cc1ccc(OC)cc1)[N]#CC)[N]#CC
• Title of publication: Copper(II)-photocatalyzed decarboxylative oxygenation of carboxylic acids.
• Authors of publication: Reichle, Alexander; Sterzel, Hannes; Kreitmeier, Peter; Fayad, Remi; Castellano, Felix N.; Rehbein, Julia; Reiser, Oliver
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 28
• Pages of publication: 4456 - 4459
• a: 9.8246 ± 0.0002 Å
• b: 13.603 ± 0.0003 Å
• c: 14.5457 ± 0.0001 Å
• α: 83.192 ± 0.002°
• β: 85.269 ± 0.001°
• γ: 88.081 ± 0.002°
• Cell volume: 1923.11 ± 0.06 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No