Information card for entry 7056965

Structure parameters

• Formula: C29 H22 Cu N6 O4
• Calculated formula: C29 H22 Cu N6 O4
• SMILES: [Cu]12(OC(=N[N]2=C(c2[n]1cccc2)c1ccccc1)c1ccccc1)(ON(=O)=O)[n]1ccc(cc1)c1ccncc1
• Title of publication: Varying structural motifs, unusual X-band electron paramagnetic spectra, DFT studies and superoxide dismutase enzymatic activity of copper(ii) complexes with N′-[(E)-phenyl(pyridin-2-yl)methylidene]benzohydrazide
• Authors of publication: Patel, Ram N.; Singh, Yogendra; Singh, Yogendra Pratap; Patel, Abhay K.; Patel, Neetu; Singh, Rita; Butcher, Raymond J.; Jasinski, Jerry P.; Colacio, Enrique; Palacios, Maria A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 3112
• a: 12.4219 ± 0.0005 Å
• b: 10.6123 ± 0.0004 Å
• c: 19.5746 ± 0.0009 Å
• α: 90°
• β: 101.469 ± 0.005°
• γ: 90°
• Cell volume: 2528.9 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No