Information card for entry 7017534

Structure parameters

• Formula: C8 H18 N2 Ni S2
• Calculated formula: C8 H18 N2 Ni S2
• SMILES: [Ni]123SCC[N]2(C)CC[N]3(C)CCS1
• 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: 8.715 ± 0.0003 Å
• b: 9.285 ± 0.0003 Å
• c: 7.789 ± 0.0004 Å
• α: 90°
• β: 113.517 ± 0.002°
• γ: 90°
• Cell volume: 577.93 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for all reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.0658
• Goodness-of-fit parameter for all reflections: 1.446
• Goodness-of-fit parameter for significantly intense reflections: 1.463
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No