Information card for entry 2207729

Structure parameters

• Chemical name: (S)-Phenyl 4-cyanothiobenzoate
• Formula: C14 H9 N O S
• Calculated formula: C14 H9 N O S
• SMILES: S(C(=O)c1ccc(C#N)cc1)c1ccccc1
• Title of publication: <i>S</i>-Phenyl 4-cyanothiobenzoate
• Authors of publication: Bojidarka B. Ivanova; Michail G. Arnaudov; William S. Sheldrick; Heike Mayer-Figge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o3 - o4
• a: 7.499 ± 0.005 Å
• b: 7.835 ± 0.003 Å
• c: 10.624 ± 0.007 Å
• α: 90°
• β: 107.37 ± 0.08°
• γ: 90°
• Cell volume: 595.7 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes