Information card for entry 1517715

Structure parameters

• Formula: C32 H46 N4 Ni O2 S2
• Calculated formula: C32 H46 N4 Ni O2 S2
• SMILES: [Ni]12([S]=C(N=C(O1)c1ccccc1)N(CC(C)C)CC(C)C)[S]=C(N=C(O2)c1ccccc1)N(CC(C)C)CC(C)C
• 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: 13.1481 ± 0.0003 Å
• b: 13.1481 ± 0.0003 Å
• c: 19.6476 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3396.53 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No