Information card for entry 7064248

Structure parameters

• Formula: C37 H46 Cl2 Cu2 N8 O14
• Calculated formula: C37 H46 Cl2 Cu2 N8 O14
• 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: 16.90445 ± 0.00013 Å
• b: 12.18931 ± 0.00008 Å
• c: 22.04368 ± 0.00013 Å
• α: 90°
• β: 101.912 ± 0.0007°
• γ: 90°
• Cell volume: 4444.36 ± 0.05 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 6
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No