Information card for entry 4108472

Structure parameters

• Formula: C25 H34 N3 Ni O2 S2
• Calculated formula: C25 H34 N3 Ni O2 S2
• SMILES: [Ni]123N(c4c(N1C(=O)C[S]2Cc1ccccc1)cccc4)C(=O)CS3.[N+](CC)(CC)(CC)CC
• Title of publication: Binuclear Complexes Containing a Methylnickel Moiety: Relevance to Organonickel Intermediates in Acetyl Coenzyme A Synthase Catalysis
• Authors of publication: William G. Dougherty; Krishnan Rangan; Molly J. O'Hagan; Glenn P. A. Yap; Charles G. Riordan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13510 - 13511
• a: 8.937 ± 0.006 Å
• b: 10.736 ± 0.008 Å
• c: 26.003 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2495 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No