Information card for entry 7017532

Structure parameters

• Formula: C9 H20 N2 Ni O2 S2
• Calculated formula: C9 H20 N2 Ni O2 S2
• SMILES: [Ni]123S(=O)(=O)CC[N]2(CCC[N]3(CCS1)C)C
• Title of publication: Exhaustive oxidation of a nickel dithiolate complex: some mechanistic insights en route to sulfate formation.
• Authors of publication: Hosler, Erik R.; Herbst, Robert W.; Maroney, Michael J.; Chohan, Balwant S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 804 - 816
• a: 24.571 ± 0.005 Å
• b: 24.571 ± 0.005 Å
• c: 10.92 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 5710 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No