Information card for entry 7223316

Structure parameters

• Formula: C22 H28 N6 S2
• Calculated formula: C22 H28 N6 S2
• SMILES: S=C(N(CC)CC)/N=C(\Nc1c(cccc1)/C(=N/NC(=S)NC)C)c1ccccc1
• Title of publication: Nickel(II) and copper(II) complexes constructed with N2S2 hybrid benzamidine-thiosemicarbazone ligand: Synthesis, X-ray crystal structure, DFT, kinetico-catalytic and in vitro biological applications
• Authors of publication: Paranthaman, Vijayan; Viswanathamurthi, Periasamy; Krishnaswamy, Velmurugan; Raju, Nandhakumar; Manickam Dakshinamoorthi, Bala Kumaran; PT, kalaichelvan; Malecki, Jan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.831 ± 0.006 Å
• b: 10.956 ± 0.008 Å
• c: 14.357 ± 0.011 Å
• α: 75.594 ± 0.018°
• β: 89.6 ± 0.03°
• γ: 72.16 ± 0.02°
• Cell volume: 1132.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No