Information card for entry 7211718

Structure parameters

• Chemical name: tetrabutylammonium thiocyanate, 1,4-diiodotetrafluorobenzene
• Formula: C23 H36 F4 I2 N2 S
• Calculated formula: C23 H36 F4 I2 N2 S
• 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: 10.0837 ± 0.0007 Å
• b: 22.4174 ± 0.0014 Å
• c: 12.9033 ± 0.0008 Å
• α: 90°
• β: 93.2206 ± 0.0019°
• γ: 90°
• Cell volume: 2912.2 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No