Information card for entry 7245535

Structure parameters

• Formula: C8.18 H3.27 F4.36 I0.91 N0.55 O0
• Calculated formula: C8.18182 H3.27273 F4.36364 I0.909091 N0.545455
• 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: 7.3349 ± 0.0002 Å
• b: 33.8687 ± 0.0019 Å
• c: 20.596 ± 0.0008 Å
• α: 90°
• β: 91.808 ± 0.003°
• γ: 90°
• Cell volume: 5114 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 0.7 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No