Information card for entry 1565211

Structure parameters

• Formula: C45 H42 Cl Cu2 N3 O13
• Calculated formula: C45 H42 Cl Cu2 N3 O13
• SMILES: [Cu]123[O]4[Cu]56([N](=Cc7c(O5)c(OC)ccc7)c5ccccc5[O]6C)([O]1c1c(OC)cccc1C=[N]3c1ccccc1OC)[O](c1c4c(ccc1)C=[N]2c1ccccc1OC)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Schiff base triggering synthesis of copper(II) complex and its catalytic fate towards mimics of phenoxazinone synthase activity
• Authors of publication: Kumar Mudi, Prafullya; Bandopadhyay, Nilaj; Joshi, Mayank; Shit, Madhusudan; Paul, Suvendu; Roy Choudhury, Angshuman; Biswas, Bhaskar
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 505
• Pages of publication: 119468
• a: 20.6993 ± 0.001 Å
• b: 15.1138 ± 0.0009 Å
• c: 26.913 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8419.6 ± 0.9 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No