Information card for entry 7245537

Structure parameters

• Formula: C44 H20 Br F24 I4 N
• Calculated formula: C44 H20 Br F24 I4 N
• SMILES: Ic1c(F)c(F)c(F)c(F)c1c1c(F)c(c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1I.[N+](CC)(CC)(CC)CC.[Br-].Ic1c(F)c(F)c(F)c(F)c1c1c(F)c(F)c(F)c(c1F)c1c(F)c(F)c(F)c(F)c1I
• Title of publication: Co-crystallization studies of the syn- and anti-atropisomers of triphenyl-based perfluorinated halogen bond donors with halides
• Authors of publication: Stoesser, Julian; Engelage, Elric; Huber, Stefan
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.2153 ± 0.0004 Å
• b: 14.8333 ± 0.0006 Å
• c: 33.3212 ± 0.0009 Å
• α: 80.102 ± 0.003°
• β: 89.936 ± 0.003°
• γ: 85.987 ± 0.003°
• Cell volume: 4961.4 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No