Information card for entry 4108473

Structure parameters

• Formula: C45 H57 N3 Ni2 O3 P2 S2
• Calculated formula: C45 H57 N3 Ni2 O3 P2 S2
• SMILES: [Ni]123N(c4c(N1C(=O)CS2)cccc4)C(=O)C[S]3[Ni]1([P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1)C.[N+](CC)(CC)(CC)CC.O
• 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: 11.696 ± 0.004 Å
• b: 28.15 ± 0.009 Å
• c: 13.377 ± 0.004 Å
• α: 90°
• β: 94.506 ± 0.005°
• γ: 90°
• Cell volume: 4391 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No