Information card for entry 7241560

Structure parameters

• Common name: bis(1,3-diiodo-2,4,5,6-tetrafluorobenzene) (tetramethylammonium iodide) cocrystal
• Formula: C16 H12 F8 I5 N
• Calculated formula: C16 H12 F8 I5 N
• SMILES: [I-].Ic1c(F)c(I)c(F)c(F)c1F.Ic1c(F)c(I)c(F)c(F)c1F.[N+](C)(C)(C)C
• 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: 10.04 ± 0.0006 Å
• b: 20.5136 ± 0.001 Å
• c: 12.0201 ± 0.0007 Å
• α: 90°
• β: 103.127 ± 0.002°
• γ: 90°
• Cell volume: 2410.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.018
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No