Information card for entry 4121375

Structure parameters

• Formula: C29 H41 Fe N2 O3 P
• Calculated formula: C29 H41 Fe N2 O3 P
• SMILES: [Fe]12([N](c3c(cccc3C(C)C)C(C)C)=C(C)c3[n]1c(O[P]2(C(C)(C)C)C(C)(C)C)ccc3)(C#[O])C#[O]
• Title of publication: Phosphinite-Iminopyridine Iron Catalysts for Chemoselective Alkene Hydrosilylation
• Authors of publication: Dongjie Peng; Yanlu Zhang; Xiaoyong Du; Lei Zhang; Xuebing Leng; Marc D. Walter; Zheng Huang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19154 - 19166
• a: 17.4863 ± 0.0017 Å
• b: 10.2818 ± 0.0009 Å
• c: 16.1659 ± 0.0013 Å
• α: 90°
• β: 98.045 ± 0.006°
• γ: 90°
• Cell volume: 2877.9 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No