Information card for entry 7713147

Structure parameters

• Formula: C23 H19 Br0 Cl Cu N6 O4 S
• Calculated formula: C23 H19 Cl Cu N6 O4 S
• SMILES: [Cu]123(SC(=N[N]1=Cc1[n]3cccc1)Nc1ccccc1)[n]1c(c3[n]2cccc3)cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Mixed Ligand Copper(II)-Diimine Complexes of 2-Formylpyridine-N4-Phenylthiosemicarbazone: Diimine Co-ligands Tune the in Vitro Nanomolar Cytotoxicity
• Authors of publication: Kartikeyan, Radhakrishnan; Murugan, Dhanashree; Ajaykamal, Tamilarasan; Varadhan, Manikandan; Rangasamy, Loganathan; Velusamy, Marappan; Palaniandavar, Mallayan; Venugopal, Rajendiran
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.8891 ± 0.0006 Å
• b: 20.2464 ± 0.0014 Å
• c: 13.0252 ± 0.0009 Å
• α: 90°
• β: 96.208 ± 0.002°
• γ: 90°
• Cell volume: 2330.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No