Information card for entry 4109727

Structure parameters

• Formula: C35 H33 Ni O P3
• Calculated formula: C35 H33 Ni O P3
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)C#[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: 17.25 ± 0.004 Å
• b: 9.099 ± 0.003 Å
• c: 38.847 ± 0.008 Å
• α: 90°
• β: 97.928 ± 0.017°
• γ: 90°
• Cell volume: 6039 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No