Information card for entry 1547601

Structure parameters

• Formula: C19 H17 Fe N O
• Calculated formula: C19 H17 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[c]27[c]81C(=O)N(c1c2ccc(c1)C)C
• 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: 19.945 ± 0.004 Å
• b: 8.3402 ± 0.0018 Å
• c: 17.264 ± 0.004 Å
• α: 90°
• β: 91.165 ± 0.005°
• γ: 90°
• Cell volume: 2871.2 ± 1.1 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No