Information card for entry 7062301

Structure parameters

• Formula: C13 H14 Cu N4 O
• Calculated formula: C13 H14.25 Cu N4 O
• SMILES: [Cu]123n4c(C=[N]1CC(O)C[N]3=Cc1n2ccc1)ccc4
• Title of publication: Tailor-made isostructural copper(ii) and nickel(ii) complexes with a newly designed (N,N)-donor scaffold as functional mimics of alkaline phosphatase
• Authors of publication: Kundu, Subhankar; Saha, Subhajit; Panda, Subhra Jyoti; Purohit, Chandra Shekhar; Biswas, Bhaskar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 5894 - 5902
• a: 16.385 ± 0.0005 Å
• b: 18.8935 ± 0.0007 Å
• c: 18.0821 ± 0.0007 Å
• α: 90°
• β: 92.669 ± 0.003°
• γ: 90°
• Cell volume: 5591.6 ± 0.3 ų
• Cell temperature: 298 ± 0.2 K
• Ambient diffraction temperature: 298 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No