Information card for entry 7251424

Structure parameters

• Formula: C33 H34 Cl2 F8 I6 N2
• Calculated formula: C33 H34 Cl2 F8 I6 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: 26.7504 ± 0.0018 Å
• b: 7.3621 ± 0.0005 Å
• c: 25.775 ± 0.003 Å
• α: 90°
• β: 121.075 ± 0.002°
• γ: 90°
• Cell volume: 4347.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0477
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No