Information card for entry 7245532

Structure parameters

• Formula: C45 H18 Cl F24 I4 N3
• Calculated formula: C45 H18 Cl F24 I4 N3
• 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: 9.0859 ± 0.0009 Å
• b: 10.7062 ± 0.001 Å
• c: 25.696 ± 0.003 Å
• α: 82.495 ± 0.008°
• β: 89.647 ± 0.008°
• γ: 86.629 ± 0.008°
• Cell volume: 2473.9 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.0694
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No