Information card for entry 7062117

Structure parameters

• Formula: C25 H27 Cl2 Cu N5 O8
• Calculated formula: C25 H27 Cl2 Cu N5 O8
• SMILES: [Cu]123([n]4cccc5cccc([N]1(C)CCC[N]3(C)c1cccc3ccc[n]2c13)c45)[N]#CC.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Structure–function correlation of mononuclear nonheme copper(ii) compounds based on a ligand backbone effect and phenoxazinone synthase activity
• Authors of publication: Harmalkar, Sarvesh S.; Chari, Vishnu R.; Kunkalekar, Rohan K.; Dhuri, Sunder N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 1852 - 1860
• a: 8.6168 ± 0.0003 Å
• b: 19.1651 ± 0.0007 Å
• c: 16.7109 ± 0.0007 Å
• α: 90°
• β: 93.221 ± 0.001°
• γ: 90°
• Cell volume: 2755.31 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No