Information card for entry 7251018

Structure parameters

• Formula: C13 H13 Br2 N O2
• Calculated formula: C13 H13 Br2 N O2
• Title of publication: A bifunctional recyclable Gemini surfactant catalyst for oxidative nitroso Diels–Alder reactions in water
• Authors of publication: Jia, Longxia; Liu, Hongling; Shi, Weiwei; Xu, Yingru; Sun, Ruihan; Zuo, Jia; Wang, Bin; Huang, Jianjian; Zhong, Fangrui; Wang, Dangui
• Journal of publication: Green Chemistry
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 43
• Pages of publication: 13885 - 13892
• a: 10.5935 ± 0.0001 Å
• b: 14.8164 ± 0.0001 Å
• c: 9.1423 ± 0.0001 Å
• α: 90°
• β: 114.945 ± 0.001°
• γ: 90°
• Cell volume: 1301.09 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0226
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No