Information card for entry 7017533

Structure parameters

• Formula: C12 H29 N3 Ni O8 S2
• Calculated formula: C12 H27 N3 Ni O8 S2
• SMILES: [Ni]123(OS(=O)(=O)CC[N]2(CCC[N]3(CCS(=O)(=O)O1)C)C)([O]=CN(C)C)[OH2]
• 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: 10.453 ± 0.003 Å
• b: 14.741 ± 0.003 Å
• c: 13.011 ± 0.004 Å
• α: 90°
• β: 105.28 ± 0.02°
• γ: 90°
• Cell volume: 1934 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1464
• Weighted residual factors for significantly intense reflections: 0.1191
• Goodness-of-fit parameter for all reflections: 1.115
• Goodness-of-fit parameter for significantly intense reflections: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No