Information card for entry 7211719

Structure parameters

• Formula: C15 H20 F3 I3 N2 S
• Calculated formula: C15 H20 F3 I3 N2 S
• SMILES: c1(I)c(F)c(I)c(F)c(I)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: 8.051 ± 0.0004 Å
• b: 21.1985 ± 0.0012 Å
• c: 13.2534 ± 0.0005 Å
• α: 90°
• β: 100.872 ± 0.002°
• γ: 90°
• Cell volume: 2221.35 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0253
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.0407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No