Information card for entry 1506508

Structure parameters

• Formula: C14 H8 S2
• Calculated formula: C14 H8 S2
• SMILES: s1c2c(cc1)c1ccsc1c1ccccc21
• 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: 13.229 ± 0.0003 Å
• b: 5.055 ± 0.0001 Å
• c: 16.776 ± 0.0005 Å
• α: 90°
• β: 108.127 ± 0.0012°
• γ: 90°
• Cell volume: 1066.18 ± 0.05 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No