Information card for entry 7228602

Structure parameters

• Common name: tetrafluorodithietane
• Chemical name: 2,2,4,4-tetrafluoro-1,3-dithietane
• Formula: C2 F4 S2
• Calculated formula: C2 F4 S2
• SMILES: C1(F)(SC(F)(F)S1)F
• Title of publication: Fluorination promotes chalcogen/tetrel bonding in crystalline solids
• Authors of publication: nayak, susanta K.; Kumar, Vijith; Murray, Jane; Politzer, Peter; Terraneo, Giancarlo; Pilati, Tullio; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.814 ± 0.0013 Å
• b: 5.7599 ± 0.001 Å
• c: 10.8324 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 487.54 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No