Information card for entry 4510575

Structure parameters

• Common name: 4-fluoro-thiobenzamide
• Formula: C7 H6 F N S
• Calculated formula: C7 H6 F N S
• SMILES: S=C(c1ccc(cc1)F)N
• Title of publication: Crystal Landscape of Primary Aromatic Thioamides
• Authors of publication: Eccles, Kevin S.; Morrison, Robin E.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2753
• a: 4.0185 ± 0.0008 Å
• b: 10.95 ± 0.002 Å
• c: 16.068 ± 0.003 Å
• α: 94.801 ± 0.005°
• β: 94.631 ± 0.003°
• γ: 90.063 ± 0.004°
• Cell volume: 702.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No