Information card for entry 1508472

Structure parameters

• Formula: C7 H8 B Br3 F4 N2
• Calculated formula: C7 H8 B Br3 F4 N2
• SMILES: Brc1[n+](c(Br)n(C)c1Br)CC=C.[B](F)(F)(F)[F-]
• Title of publication: Halogen Interactions in 2,4,5-Tribromoimidazolium Salts
• Authors of publication: Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1017 - 1033
• a: 23.6138 ± 0.0003 Å
• b: 23.6138 ± 0.0003 Å
• c: 18.8371 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10503.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No