Information card for entry 7211715

Structure parameters

• Chemical name: tetraethylammonium thiocyanate, bis[(1,2-diiodo)tetrafluorobenzene]
• Formula: C21 H20 F8 I4 N2 S
• Calculated formula: C21 H20 F8 I4 N2 S
• SMILES: c1(I)c(I)c(F)c(F)c(F)c1F.c1(I)c(I)c(F)c(F)c(F)c1F.[S-]C#N.[N+](CC)(CC)(CC)CC
• Title of publication: The thiocyanate anion as a polydentate halogen bond acceptor
• Authors of publication: Cauliez, Pascal; Polo, Victor; Roisnel, Thierry; Llusar, Rosa; Fourmigué, Marc
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 558
• a: 15.809 ± 0.007 Å
• b: 16.566 ± 0.008 Å
• c: 21.461 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5620 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No