Information card for entry 4082026

Structure parameters

• Formula: C26 H39 Cu F4 N3
• Calculated formula: C26 H39 Cu F4 N3
• SMILES: F[Cu]1[n]2c(ccc3ccc4ccc([n]1c4c23)C(C)(C)C)C(C)(C)C.[NH+](CC)(CC)CC.[F-].[F-].[F-]
• Title of publication: Efficient SN2 Fluorination of Primary and Secondary Alkyl Bromides by Copper(I) Fluoride Complexes
• Authors of publication: Liu, Yanpin; Chen, Chaohuang; Li, Huaifeng; Huang, Kuo-Wei; Tan, Jianwei; Weng, Zhiqiang
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6587
• a: 14.597 ± 0.002 Å
• b: 6.9879 ± 0.0011 Å
• c: 27.657 ± 0.004 Å
• α: 90°
• β: 94.647 ± 0.004°
• γ: 90°
• Cell volume: 2811.8 ± 0.7 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.1494
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2855
• Weighted residual factors for all reflections included in the refinement: 0.3239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No