Information card for entry 7208123

Structure parameters

• Common name: Dibromotetrafluorobenzene Dimethyl sulfoxide
• Chemical name: 1,3-Dibromotetrafluorobenzene Dimethyl sulfoxide
• Formula: C8 H6 Br2 F4 O S
• Calculated formula: C8 H6 Br2 F4 O S
• SMILES: Brc1c(F)c(Br)c(F)c(F)c1F.S(=O)(C)C
• 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: 10.1518 ± 0.0019 Å
• b: 5.3303 ± 0.0011 Å
• c: 21.945 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1187.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No