Information card for entry 7126449

Structure parameters

• Formula: C8 H12 Cl2 Cu N5 O0.5
• Calculated formula: C8 H12 Cl2 Cu N5 O0.5
• SMILES: Cl[Cu]12(Cl)[n]3n(C(n4[n]1ccc4)C[NH2]2)ccc3.O
• Title of publication: Enhanced catalytic activity of copper complexes in microgels for aerobic oxidation of benzyl alcohols.
• Authors of publication: Schäfer, Dominic; Fink, Fabian; Kleinschmidt, Denise; Keisers, Kristina; Thomas, Fabian; Hoffmann, Alexander; Pich, Andrij; Herres-Pawlis, Sonja
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 42
• Pages of publication: 5601 - 5604
• a: 7.7357 ± 0.0015 Å
• b: 12.816 ± 0.003 Å
• c: 13.522 ± 0.003 Å
• α: 110.78 ± 0.03°
• β: 103.66 ± 0.03°
• γ: 96.17 ± 0.03°
• Cell volume: 1190.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No