Information card for entry 7064242

Structure parameters

• Formula: C18 H21 Cl N4 O7
• Calculated formula: C18 H21 Cl N4 O7
• 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: 13.6826 ± 0.0005 Å
• b: 9.7733 ± 0.0003 Å
• c: 15.5906 ± 0.0006 Å
• α: 90°
• β: 109.453 ± 0.004°
• γ: 90°
• Cell volume: 1965.83 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0558
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No