Information card for entry 1545578

Structure parameters

• Formula: C11 H16 Br3 F N2
• Calculated formula: C11 H16 Br3 F N2
• Title of publication: Electron-transfer reactions of halogenated electrophiles: a different look into the nature of halogen bonding
• Authors of publication: Rosokha, Sergiy V.
• Journal of publication: Faraday Discussions
• Year of publication: 2017
• Journal volume: 203
• Pages of publication: 315 - 332
• a: 5.6232 ± 0.0002 Å
• b: 22.4248 ± 0.0007 Å
• c: 5.8554 ± 0.0002 Å
• α: 90°
• β: 93.3206 ± 0.0016°
• γ: 90°
• Cell volume: 737.12 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No