Information card for entry 1529850

Structure parameters

• Formula: C16 H12 Br F2 N3
• Calculated formula: C16 H12 Br F2 N3
• Title of publication: Difluoromethylation of Terminal Alkynes by Fluoroform.
• Authors of publication: Okusu, Satoshi; Tokunaga, Etsuko; Shibata, Norio
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3802 - 3805
• a: 15.027 ± 0.003 Å
• b: 8.8571 ± 0.0017 Å
• c: 11.123 ± 0.003 Å
• α: 90°
• β: 96.542 ± 0.002°
• γ: 90°
• Cell volume: 1470.8 ± 0.6 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No