Information card for entry 7241566

Structure parameters

• Common name: 1,2-diiodo-3,4,5,6-tetrafluorobenzene tetramethylammonium iodide cocrystal
• Formula: C10 H12 F4 I3 N
• Calculated formula: C10 H12 F4 I3 N
• SMILES: Ic1c(I)c(F)c(F)c(F)c1F.[I-].[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: 7.5414 ± 0.0014 Å
• b: 22.618 ± 0.004 Å
• c: 9.2445 ± 0.0018 Å
• α: 90°
• β: 96.641 ± 0.006°
• γ: 90°
• Cell volume: 1566.3 ± 0.5 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: 0.0229
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No