Information card for entry 4110139

Structure parameters

• Chemical name: NSoximeBr 4-Br-F4-PhCH=NOH
• Formula: C7 H2 Br F4 N O
• Calculated formula: C7 H2 Br F4 N O
• SMILES: Brc1c(c(c(c(c1F)F)/C=N/O)F)F
• Title of publication: Structural Competition between Hydrogen Bonds and Halogen Bonds
• Authors of publication: Christer B. Aakeröy; Meg Fasulo; Nate Schultheiss; John Desper; Curtis Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13772 - 13773
• a: 4.2896 ± 0.0003 Å
• b: 5.9991 ± 0.0004 Å
• c: 15.3706 ± 0.001 Å
• α: 80.976 ± 0.003°
• β: 84.419 ± 0.004°
• γ: 88.344 ± 0.003°
• Cell volume: 388.76 ± 0.05 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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: 0.0275
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No