Information card for entry 7054910

Structure parameters

• Formula: C20 H16 F2 Ni O2 S4
• Calculated formula: C20 H16 F2 Ni O2 S4
• SMILES: [Ni]12([S]=C(C=C(O2)c2ccc(cc2)F)SC)[S]=C(C=C(O1)c1ccc(cc1)F)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: 12.2291 ± 0.0009 Å
• b: 4.016 ± 0.0004 Å
• c: 23.0003 ± 0.0015 Å
• α: 75.3 ± 0.007°
• β: 84.316 ± 0.006°
• γ: 69.691 ± 0.008°
• Cell volume: 1024.62 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0904
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No