Information card for entry 1553604

Structure parameters

• Formula: C26 H16 Cu N4 O8
• Calculated formula: C26 H16 Cu N4 O8
• SMILES: [Cu]1([n]2c3c4[n]1cccc4ccc3ccc2)(OC(=O)c1ccccc1N(=O)=O)OC(=O)c1ccccc1N(=O)=O
• Title of publication: Copper and silver benzoate and aryl complexes and their implications for oxidative decarboxylative coupling reactions
• Authors of publication: Baur, Andreas; Bustin, Katelyn A.; Aguilera, Ellen; Petersen, Jeffrey L.; Hoover, Jessica M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 519
• a: 11.1134 ± 0.0005 Å
• b: 21.1702 ± 0.0009 Å
• c: 9.8578 ± 0.0004 Å
• α: 90°
• β: 101.189 ± 0.0013°
• γ: 90°
• Cell volume: 2275.19 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No