Information card for entry 4338847

Structure parameters

• Formula: C9 H14 N2 Ni O2 S2
• Calculated formula: C9 H14 N2 Ni O2 S2
• SMILES: [Ni]123[S]4CC(=O)N2CCN3C(=O)C[S]1CCC4
• Title of publication: An experimental and computational study of sulfur-modified nucleophilicity in a dianionic NiN2S2 complex.
• Authors of publication: Green, Kayla N.; Brothers, Scott M.; Jenkins, Roxanne M.; Carson, Cody E.; Grapperhaus, Craig A.; Darensbourg, Marcetta Y.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7536 - 7544
• a: 16.054 ± 0.005 Å
• b: 8.947 ± 0.003 Å
• c: 15.282 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195 ± 1.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No