Information card for entry 7241561

Structure parameters

• Common name: tris(1,4-diiodo-2,3,5,6-tetrafluorobenzene) bis(tetramethylammonium iodide) cocrystal
• Formula: C26 H24 F12 I8 N2
• Calculated formula: C26 H24 F12 I8 N2
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.[N+](C)(C)(C)C.[N+](C)(C)(C)C.Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.[I-].[I-]
• 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: 11.7588 ± 0.001 Å
• b: 14.0711 ± 0.0014 Å
• c: 24.608 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4071.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No