Information card for entry 4302523

Structure parameters

• Common name: [Ni(pdtc)SH](Et4N)
• Formula: C15 H24 N2 Ni O2 S3
• Calculated formula: C15 H24 N2 Ni O2 S3
• SMILES: [Ni]12(SC(=O)c3[n]2c(ccc3)C(=O)S1)S.[N+](CC)(CC)(CC)CC
• Title of publication: Cleavage of Ni-(μ2-S)-Ni Bridges in Dinuclear Nickel(II) Dithiolate Pincer Complexes and Related Reactions
• Authors of publication: Deguang Huang; Liang Deng; Jibin Sun; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6159 - 6166
• a: 6.9662 ± 0.0007 Å
• b: 21.928 ± 0.002 Å
• c: 12.2704 ± 0.0012 Å
• α: 90°
• β: 100.084 ± 0.001°
• γ: 90°
• Cell volume: 1845.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No