Information card for entry 8107162

Structure parameters

• Formula: C14 H8 Br F3 N2 O
• Calculated formula: C14 H8 Br F3 N2 O
• SMILES: Brc1c(OCc2ccc(cc2)C#N)ncc(C(F)(F)F)c1
• Title of publication: The crystal structure of 4-(((3-bromo-5-(trifluoromethyl)pyridin-2-yl)oxy)methyl)benzonitrile, C28H16Br2F6N4O2
• Authors of publication: Lu, Zhi-Qiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 595 - 597
• a: 8.0085 ± 0.0004 Å
• b: 13.6578 ± 0.0007 Å
• c: 14.1964 ± 0.0006 Å
• α: 96.95 ± 0.004°
• β: 105.376 ± 0.004°
• γ: 106.772 ± 0.005°
• Cell volume: 1400.32 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No