Information card for entry 4515658

Structure parameters

• Formula: C16 H21 Cl2 Fe N9 O2
• Calculated formula: C16 H21 Cl2 Fe N9 O2
• Title of publication: Iron(II)-Catalyzed Azidotrifluoromethylation of Olefins and N-Heterocycles for Expedient Vicinal Trifluoromethyl Amine Synthesis.
• Authors of publication: Zhu, Cheng-Liang; Wang, Cheng; Qin, Qi-Xue; Yruegas, Sam; Martin, Caleb D.; Xu, Hao
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 5032 - 5037
• a: 13.7551 ± 0.0017 Å
• b: 18.856 ± 0.002 Å
• c: 8.4263 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No