Information card for entry 4126282

Structure parameters

• Chemical name: K(18-crown-6)Me6B3N3(CH2C6H5)
• Formula: C25 H49 B3 K N3 O6
• Calculated formula: C25 H49 B3 K N3 O6
• Title of publication: Recyclable Trifluoromethylation Reagents from Fluoroform
• Authors of publication: Geri, Jacob B.; Szymczak, Nathaniel K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 8.7712 ± 0.0002 Å
• b: 22.1274 ± 0.0004 Å
• c: 15.9338 ± 0.0011 Å
• α: 90°
• β: 90.135 ± 0.006°
• γ: 90°
• Cell volume: 3092.5 ± 0.2 ų
• Cell temperature: 225 K
• Ambient diffraction temperature: 225 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No