Information card for entry 7251420

Structure parameters

• Formula: C16 H16 Br F4 I2 N
• Calculated formula: C16 H16 Br F4 I2 N
• 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: 12.8977 ± 0.0009 Å
• b: 23.6266 ± 0.0016 Å
• c: 7.0656 ± 0.0005 Å
• α: 90°
• β: 98.959 ± 0.003°
• γ: 90°
• Cell volume: 2126.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0502
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No