Information card for entry 4103587

Structure parameters

• Formula: C57 H52 Fe N2
• Calculated formula: C57 H52 Fe N2
• SMILES: [Fe]12345678([c]9%10N%11C(C=C[c]4%10[cH]3[cH]2[cH]19)=N[C@H](C%11)c1ccccc1)[c]1([c]8([c]7([c]6([c]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(C)CCCC
• Title of publication: A Highly Selective Ferrocene-Based Planar Chiral PIP (Fc-PIP) Acyl Transfer Catalyst for the Kinetic Resolution of Alcohols
• Authors of publication: Bin Hu; Meng Meng; Zheng Wang; Wenting Du; John S. Fossey; Xinquan Hu; Wei-Ping Deng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 17041 - 17044
• a: 9.6642 ± 0.0007 Å
• b: 16.121 ± 0.0011 Å
• c: 29.301 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4565 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No