Information card for entry 7217205

Structure parameters

• Chemical name: 1,4-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: 5.8653 ± 0.0003 Å
• b: 9.0752 ± 0.0005 Å
• c: 22.3773 ± 0.0013 Å
• α: 90°
• β: 95.126 ± 0.003°
• γ: 90°
• Cell volume: 1186.35 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No