Information card for entry 7251421

Structure parameters

• Formula: C19 H22 Cl F4 I2 N O
• Calculated formula: C19 H22 Cl F4 I2 N O
• 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: 7.4201 ± 0.0006 Å
• b: 16.9744 ± 0.0013 Å
• c: 18.5377 ± 0.0014 Å
• α: 90°
• β: 101.019 ± 0.003°
• γ: 90°
• Cell volume: 2291.8 ± 0.3 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0616
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No