Information card for entry 4024254

Structure parameters

• Formula: C20 H13 F S2
• Calculated formula: C20 H13 F S2
• Title of publication: Meta-Substituted Thienyl Benzenes: A Comparative Synthetic, Structural and Computational Study
• Authors of publication: Angelica L. P. Cornacchio; Jacquelyn T. Price; Michael C. Jennings; Robert McDonald; Viktor N. Staroverov; Nathan D. Jones
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 530 - 544
• a: 12.6544 ± 0.0005 Å
• b: 12.8296 ± 0.0005 Å
• c: 10.1259 ± 0.0005 Å
• α: 90°
• β: 100.168 ± 0.002°
• γ: 90°
• Cell volume: 1618.13 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No