Information card for entry 1506506

Structure parameters

• Formula: C14 H4 F4 S4
• Calculated formula: C14 H4 F4 S2
• SMILES: s1c2c(cc1)c1ccsc1c1c(c(c(c(c21)F)F)F)F
• Title of publication: Partial fluorination overcomes herringbone crystal packing in small polycyclic aromatics.
• Authors of publication: Cho, Don M.; Parkin, Sean R.; Watson, Mark D.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1067 - 1068
• a: 6.738 ± 0.0002 Å
• b: 9.491 ± 0.0002 Å
• c: 10.247 ± 0.0002 Å
• α: 63.862 ± 0.0011°
• β: 79.987 ± 0.0011°
• γ: 76.57 ± 0.001°
• Cell volume: 570.27 ± 0.02 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No