Information card for entry 1553902

Structure parameters

• Formula: C16 H36 Br Cl3 Fe N
• Calculated formula: C16 H36 Br Cl3 Fe N
• Title of publication: Visible light-induced selective aerobic oxidative transposition of vinyl halides using a tetrahalogenoferrate(iii) complex catalyst
• Authors of publication: Li, Sanliang; Zhu, Bo; Lee, Richmond; Qiao, Baokun; Jiang, Zhiyong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 380
• a: 18.4928 ± 0.0016 Å
• b: 11.5835 ± 0.0008 Å
• c: 11.4759 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2458.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No