Information card for entry 7245536

Structure parameters

• Formula: C45 H18 F24 I5 N3
• Calculated formula: C45 H18 F24 I5 N3
• SMILES: 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.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(F)c(F)c(F)c(F)c1I.[I-]
• 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: 20.5688 ± 0.0018 Å
• b: 7.552 ± 0.0004 Å
• c: 65.85 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10229 ± 2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No