Information card for entry 7208121

Structure parameters

• Common name: Dibromotetrafluorobenzene
• Chemical name: 1,3-Dibromotetrafluorobenzene
• Formula: C6 Br2 F4
• Calculated formula: C6 Br2 F4
• SMILES: Brc1c(F)c(Br)c(F)c(F)c1F
• Title of publication: C‒Br⋯O supramolecular synthon: in situ cryocrystallography of low melting halogen-bonded complexes
• Authors of publication: Nayak, Susanta K.; Terraneo, Giancarlo; Forni, Alessandra; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4259
• a: 6.1014 ± 0.001 Å
• b: 24.246 ± 0.005 Å
• c: 5.1617 ± 0.0008 Å
• α: 90°
• β: 93.598 ± 0.009°
• γ: 90°
• Cell volume: 762.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0308
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No