Information card for entry 7054909

Structure parameters

• Formula: C22 H22 Ni O4 S4
• Calculated formula: C22 H22 Ni O4 S4
• SMILES: [Ni]12(OC(=CC(=[S]1)SC)c1ccc(cc1)OC)[S]=C(C=C(O2)c1ccc(cc1)OC)SC
• Title of publication: Anti-leishmanial activity of Ni(ii), Pd(ii) and Pt(ii) β-oxodithioester complexes
• Authors of publication: Yadav, Manoj Kumar; Rajput, Gunjan; Srivastava, Khushboo; Singh, Rakesh K.; Mishra, Rajnikant; Drew, Michael G. B.; Singh, Nanhai
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 6358
• a: 12.111 ± 0.0004 Å
• b: 7.1701 ± 0.0003 Å
• c: 13.5948 ± 0.0005 Å
• α: 90°
• β: 98.151 ± 0.003°
• γ: 90°
• Cell volume: 1168.61 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No