Information card for entry 7064246

Structure parameters

• Formula: C17 H17 Cl Cu N4 O3
• Calculated formula: C17 H17 Cl Cu N4 O3
• Title of publication: Biomimetic O-demethylation at a copper(ii) center with imine ligand: a structural and computational study
• Authors of publication: Nowicka, Daria; Garbaczewski, Karol; Consiglio, Giuseppe; Forte, Giuseppe; Kubicki, Maciej; Łuczak, Teresa; Patroniak, Violetta; Gorczyński, Adam
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 3843 - 3856
• a: 18.8457 ± 0.0003 Å
• b: 6.69128 ± 0.00006 Å
• c: 13.29018 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675.92 ± 0.03 ų
• Cell temperature: 125 ± 1 K
• Ambient diffraction temperature: 125 ± 1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No