Information card for entry 4109728

Structure parameters

• Formula: C36 H36 F3 Ni O3 P3 S
• Calculated formula: C36 H36 F3 Ni O3 P3 S
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)C.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Methyl Transfer from Methylcobaloxime to (Triphos)Ni(PPh3): Relevance to the Mechanism of Acetyl Coenzyme A Synthase
• Authors of publication: Nathan A. Eckert; William G. Dougherty; Glenn P. A. Yap; Charles G. Riordan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9286 - 9287
• a: 12.34 ± 0.005 Å
• b: 12.599 ± 0.005 Å
• c: 13.255 ± 0.005 Å
• α: 112.424 ± 0.004°
• β: 102.063 ± 0.005°
• γ: 104.137 ± 0.005°
• Cell volume: 1739.2 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1687
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No