Information card for entry 7056743

Structure parameters

• Formula: C4 H6 N6 Ni S2
• Calculated formula: C4 H6 N6 Ni S2
• SMILES: C1C=[N]2[Ni]3([N]=1N=C(N)S3)SC(=N2)N
• Title of publication: Square planar Ni(II) complexes of acetone N4-phenyl-thiosemicarbazone and in situ generated benzoyl thiosemicarbazide ligand: Synthesis, spectral and structural characterizations, thermal behaviour and electrochemical studies
• Authors of publication: Bharty, M. K.; Paswan, Santosh; Bharati, P.; Sonkar, Piyush Kumar; Ganesan, Vellaichamy; Butcher, Raymond J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 8.109 ± 0.004 Å
• b: 14.882 ± 0.006 Å
• c: 7.304 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 881.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No