Information card for entry 7241565

Structure parameters

• Common name: (1,3,5-triiodo-2,4,6-trifluorobenzene) (tetramethylammonium iodide) cocrystal
• Formula: C10 H12 F3 I4 N
• Calculated formula: C10 H13 F3 I4 N
• Title of publication: Isolation of hydrazine oxidation products via halogen bonding: C‒I bond scission and crystal polymorphism
• Authors of publication: Peloquin, Andrew J.; Kobra, Khadijatul; McMillen, Colin D.; Iacono, Scott T.; Pennington, William T.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 419 - 426
• a: 21.6106 ± 0.0013 Å
• b: 7.3407 ± 0.0005 Å
• c: 11.3729 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1804.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No