Information card for entry 1576314

Structure parameters

• Formula: C11 H10 Cl2 N4 Zn
• Calculated formula: C11 H10 Cl2 N4 Zn
• Title of publication: Metal-ligand cooperative strategy of Zn-catalyst for multicomponent synthesis of highly substituted pyrazolines, pyrimidines, and quinolines: A combined experimental and DFT optimized study
• Authors of publication: Kukreti, Prashant; Chauhan, Rahul; Sharma, Keshav; Hitomi, Yutaka; Ghosh, Kaushik
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• a: 7.5445 ± 0.0002 Å
• b: 7.6703 ± 0.0002 Å
• c: 11.5765 ± 0.0003 Å
• α: 77.414 ± 0.001°
• β: 84.498 ± 0.001°
• γ: 83.299 ± 0.001°
• Cell volume: 647.63 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No