Information card for entry 4317769

Structure parameters

• Formula: C8 H20 N2 Ni O3 S2
• Calculated formula: C8 H20 N2 Ni O3 S2
• SMILES: [Ni]123S(=O)(=O)CC[N]3(CC[N]2(CCS1)C)C.O
• Title of publication: Unique Reactivity of a Tetradentate N2S2 Complex of Nickel: Intermediates in the Production of Sulfur Oxygenates
• Authors of publication: Vincent E. Kaasjager; Elisabeth Bouwman; S. Gorter; Jan Reedijk; Craig A. Grapperhaus; Joseph H. Reibenspies; Jason J. Smee; Marcetta Y. Darensbourg; Agnes Derecskei-Kovacs; Lisa M. Thomson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1837 - 1844
• a: 11.659 ± 0.002 Å
• b: 13.119 ± 0.003 Å
• c: 16.869 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2580.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No