Information card for entry 1547599

Structure parameters

• Formula: C19 H17 Fe N O2
• Calculated formula: C19 H17 Fe N O2
• SMILES: [Fe]12345678([c]9%10c%11c(C(=O)N([c]19[cH]2[cH]3[cH]4%10)C)ccc(OC)c%11)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Intramolecular Direct C-H Arylation via a Metallocenic Radical Pathway: Stereospecific Approach to Planar-Chiral Ferrocenes.
• Authors of publication: Liu, Yang; Xu, Jiancong; Zhang, Jinling; Xu, Xiaohua; Jin, Zhong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5709 - 5712
• a: 9.4767 ± 0.0016 Å
• b: 15.378 ± 0.002 Å
• c: 10.8957 ± 0.0019 Å
• α: 90°
• β: 111.006 ± 0.003°
• γ: 90°
• Cell volume: 1482.3 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No