Information card for entry 1517713

Structure parameters

• Formula: C24 H30 N4 Ni O2 S2
• Calculated formula: C24 H30 N4 Ni O2 S2
• SMILES: [Ni]12([S]=C(N=C(O1)c1ccccc1)N(CC)CC)[S]=C(N=C(O2)c1ccccc1)N(CC)CC
• Title of publication: Synthesis, structural characterization and cytotoxicity of nickel(II) complexes containing 3,3-dialkyl/aryl-1-benzoylthiourea ligands
• Authors of publication: N. Selvakumaran; A. Pratheepkumar; S.W. Ng; Edward R.T. Tiekink; R. Karvembu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 404
• Pages of publication: 82 - 87
• a: 10.2529 ± 0.001 Å
• b: 18.4214 ± 0.0008 Å
• c: 13.089 ± 0.003 Å
• α: 90°
• β: 105.047 ± 0.016°
• γ: 90°
• Cell volume: 2387.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No