Information card for entry 7217204

Structure parameters

• Chemical name: 1,3-Dibromotetrafluorobenzene N-Methylacetamide
• Formula: C9 H7 Br2 F4 N O
• Calculated formula: C9 H7 Br2 F4 N O
• Title of publication: Orthogonal halogen and hydrogen bonds involving a peptide bond model
• Authors of publication: Vasylyeva, Vera; Nayak, Susanta K.; Terraneo, Giancarlo; Cavallo, Gabriella; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8102
• a: 7.7932 ± 0.0006 Å
• b: 19.6616 ± 0.0014 Å
• c: 8.8023 ± 0.0006 Å
• α: 90°
• β: 115.553 ± 0.004°
• γ: 90°
• Cell volume: 1216.82 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No