Information card for entry 7054911

Structure parameters

• Formula: C28 H22 Ni O2 S4
• Calculated formula: C28 H22 Ni O2 S4
• SMILES: [Ni]12([S]=C(C=C(O2)c2ccc3ccccc3c2)SC)[S]=C(C=C(O1)c1ccc2ccccc2c1)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: 24.946 ± 0.004 Å
• b: 5.8062 ± 0.001 Å
• c: 17.003 ± 0.003 Å
• α: 90°
• β: 91.8 ± 0.013°
• γ: 90°
• Cell volume: 2461.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No