Information card for entry 2016727

Structure parameters

• Common name: thioacetanilide
• Chemical name: N-phenylthioacetamide
• Formula: C8 H9 N S
• Calculated formula: C8 H9 N S
• SMILES: S=C(Nc1ccccc1)C
• Title of publication: Thioacetanilide at 120K
• Authors of publication: Michta, Anna; Chełmecka, Elżbieta; Nowak, Maria; Kusz, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o411 - o413
• a: 9.8858 ± 0.0004 Å
• b: 10.533 ± 0.0004 Å
• c: 30.3073 ± 0.0013 Å
• α: 90°
• β: 94.05 ± 0.004°
• γ: 90°
• Cell volume: 3147.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes