Information card for entry 1517714

Structure parameters

• Formula: C32 H46 N4 Ni O2 S2
• Calculated formula: C32 H46 N4 Ni O2 S2
• SMILES: [Ni]12([S]=C(N=C(O2)c2ccccc2)N(CCCC)CCCC)[S]=C(N=C(O1)c1ccccc1)N(CCCC)CCCC
• 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: 9.7758 ± 0.0004 Å
• b: 10.8929 ± 0.0005 Å
• c: 15.5932 ± 0.0006 Å
• α: 78.955 ± 0.003°
• β: 89.999 ± 0.003°
• γ: 83.498 ± 0.003°
• Cell volume: 1618.83 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No