Information card for entry 7245538

Structure parameters

• Formula: C45 H18 F24 I5 N3
• Calculated formula: C45 H18 F24 I5 N3
• SMILES: [I-].Ic1c(F)c(F)c(F)c(F)c1c1c(F)c(F)c(F)c(c1F)c1c(I)c(F)c(F)c(F)c1F.N(C)(C)C1=C(N(C)C)C1=[N+](C)C.Ic1c(F)c(F)c(F)c(F)c1c1c(F)c(c(F)c(F)c1F)c1c(I)c(F)c(F)c(F)c1F
• 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: 12.5952 ± 0.0001 Å
• b: 7.8714 ± 0.0001 Å
• c: 26.3715 ± 0.0002 Å
• α: 90°
• β: 97.166 ± 0.001°
• γ: 90°
• Cell volume: 2594.1 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.02 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No