Information card for entry 7002082

Structure parameters

• Common name: (iPr2Im)2(h2-Benzothiophendioxd)Ni(0)
• Chemical name: (iPr2Im)2(h2-Benzothiophendioxd)Ni(0)
• Formula: C30 H48 N4 Ni O3 S
• Calculated formula: C30 H48 N4 Ni O3 S
• SMILES: [Ni]1([CH]2c3c(S(=O)(=O)[CH]1=2)cccc3)(=C1N(C=CN1C(C)C)C(C)C)=C1N(C=CN1C(C)C)C(C)C.O(CC)CC
• Title of publication: Facile C‒S, S‒H, and S‒S bond cleavage using a nickel(0) NHC complex
• Authors of publication: Schaub, Thomas; Backes, Marc; Plietzsch, Oliver; Radius, Udo
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7071
• a: 14.196 ± 0.003 Å
• b: 12.2093 ± 0.0016 Å
• c: 18.433 ± 0.004 Å
• α: 90°
• β: 93.03 ± 0.02°
• γ: 90°
• Cell volume: 3190.4 ± 1.1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No