Information card for entry 4083600

Structure parameters

• Common name: 1-bromo-4-chloro-3,5-bis(pentafluorophenyl)-4-nitro-benzene
• Chemical name: 1-[5-bromo-2-chloro-3-(pentafluorophenyl)phenyl]-2,3,4,5,6-pentafluorobenzene
• Formula: C18 H2 Br Cl F10
• Calculated formula: C18 H2 Br Cl F10
• SMILES: Brc1cc(c(c(c1)c1c(c(c(c(c1F)F)F)F)F)Cl)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Polyfluorinated Functionalizedm-Terphenyls. New Substituents and Ligands in Organometallic Synthesis
• Authors of publication: Olaru, Marian; Beckmann, Jens; Raţ, Ciprian I.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3012
• a: 7.2556 ± 0.0009 Å
• b: 9.6106 ± 0.0012 Å
• c: 13.0193 ± 0.0016 Å
• α: 101.968 ± 0.002°
• β: 92.421 ± 0.002°
• γ: 98.014 ± 0.002°
• Cell volume: 877.06 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No