Information card for entry 7251428

Structure parameters

• Formula: C33 H35 F8 I7 N2
• Calculated formula: C33 H35 F8 I7 N2
• Title of publication: When Halogen Bonding Isn't Enough: Solvation Behavior in Cocrystals of Benzyltrimethylammonium Halides and 1,4-Diiodotetrafluorobenzene
• Authors of publication: Peloquin, Andrew J.; Pelendage, Lahiruni; Alapati, Srikar; Hanks, Timothy; McMillen, Colin; Pennington, William
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 13.715 ± 0.0014 Å
• b: 13.715 ± 0.0014 Å
• c: 20.275 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3302.8 ± 0.6 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0173
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No