Information card for entry 7218478

Structure parameters

• Chemical name: 6,6'-(((2R,3R)-butane-2,3-diyl)bis(oxy)) bis(1,2,4,5-tetrafluoro-3-iodobenzene), tetrabutylammonium bromide
• Formula: C32 H44 Br F8 I2 N O2
• Calculated formula: C32 H44 Br F8 I2 N O2
• SMILES: [Br-].Ic1c(F)c(F)c(O[C@H](C)[C@H](Oc2c(F)c(F)c(I)c(F)c2F)C)c(F)c1F.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Halogen-bonded halide networks from chiral neutral spacers
• Authors of publication: Lieffrig, Julien; Niassy, Arnode G.; Jeannin, Olivier; Fourmigué, Marc
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 50
• a: 12.0074 ± 0.001 Å
• b: 15.2998 ± 0.0013 Å
• c: 41.115 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7553.3 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No