Information card for entry 7251423

Structure parameters

• Formula: C54 H48 Br3 F16 I8 N3
• Calculated formula: C54 H48 Br3 F16 I8 N3
• 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: 22.1473 ± 0.0006 Å
• b: 23.2966 ± 0.0007 Å
• c: 13.1846 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6802.7 ± 0.3 ų
• Cell temperature: 99.95 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0443
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No