Information card for entry 7245541

Structure parameters

• Formula: C18 F12 I2
• Calculated formula: C18 F12 I2
• 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: 8.204 ± 0.0004 Å
• b: 10.2959 ± 0.0005 Å
• c: 12.6309 ± 0.0006 Å
• α: 77.925 ± 0.004°
• β: 86.254 ± 0.004°
• γ: 68.455 ± 0.005°
• Cell volume: 970.32 ± 0.09 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No