Information card for entry 7251431

Structure parameters

• Formula: C19 H22 Br F4 I2 N O
• Calculated formula: C19 H22 Br 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: 7.4179 ± 0.0005 Å
• b: 17.5166 ± 0.0012 Å
• c: 18.5531 ± 0.0013 Å
• α: 90°
• β: 101.397 ± 0.002°
• γ: 90°
• Cell volume: 2363.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No