Information card for entry 7211720

Structure parameters

• Common name: sym-C6F3I3, (TBASCN)2
• Chemical name: Bis(tetrabutylammonium thiocyanate), 1,3,5-triiodo-2,4,7-trifluorobenzene
• Formula: C40 H72 F3 I3 N4 S2
• Calculated formula: C40 H72 F3 I3 N4 S2
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[S-]C#N.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[S-]C#N
• 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: 17.574 ± 0.004 Å
• b: 18.064 ± 0.004 Å
• c: 16.31 ± 0.003 Å
• α: 90°
• β: 97.42 ± 0.03°
• γ: 90°
• Cell volume: 5134.4 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No