Information card for entry 7238222

Structure parameters

• Common name: Phenylmethanethiol
• Chemical name: Phenylmethanethiol
• Formula: C7 H8 S
• Calculated formula: C7 H8 S
• Title of publication: Directing role of functional groups in selective generation of C‒H⋯π interactions: In situ cryo-crystallographic studies on benzyl derivatives
• Authors of publication: Nayak, Susanta K.; Sathishkumar, Ranganathan; Row, T. N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3112
• a: 5.5515 ± 0.0007 Å
• b: 14.8529 ± 0.0019 Å
• c: 8.0053 ± 0.001 Å
• α: 90°
• β: 100.668 ± 0.002°
• γ: 90°
• Cell volume: 648.68 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No