Information card for entry 4110140

Structure parameters

• Chemical name: NSoximeI 4-I-F4-PhCH=NOH
• Formula: C7 H2 F4 I N O
• Calculated formula: C7 H2 F4 I N O
• SMILES: Ic1c(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: 4.3885 ± 0.0001 Å
• b: 6.0001 ± 0.0001 Å
• c: 31.9307 ± 0.0007 Å
• α: 90°
• β: 93.903 ± 0.001°
• γ: 90°
• Cell volume: 838.83 ± 0.03 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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: 0.0276
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No