Information card for entry 7714562

Structure parameters

• Formula: C31 H24 Cl Cu N5 O6
• Calculated formula: C31 H24 Cl Cu N5 O6
• SMILES: [Cu]123Oc4c(C=[N]1N(c1ccccc1)c1[n]2c(N([N]3=Cc2c(O)cccc2)c2ccccc2)ccc1)cccc4.Cl(=O)(=O)(=O)[O-]
• Title of publication: Crystal structure of a phenoxyl radical complex relevant to the metal site of the galactose oxidase enzyme: A facile one-pot synthesis, evidence for hydrogen atom transfer and DNA cleavage <i>via</i> self-activation.
• Authors of publication: Singh, Ovender; Singh, Anshu; Maji, Ankur; Chauhan, Rahul; Gupta, Puneet; Ghosh, Kaushik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 986 - 995
• a: 13.2622 ± 0.0007 Å
• b: 14.8135 ± 0.0007 Å
• c: 17.249 ± 0.0009 Å
• α: 90°
• β: 101.332 ± 0.002°
• γ: 90°
• Cell volume: 3322.7 ± 0.3 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 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: 0.0359
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No