Information card for entry 7117753

Structure parameters

• Common name: thiophenol
• Formula: C6 H6 S
• Calculated formula: C6 H6 S
• SMILES: c1(ccccc1)S
• Title of publication: Organic alloys of room temperature liquids thiophenol and selenophenol
• Authors of publication: Sajesh P. Thomas; R. Sathishkumar; T. N. Guru Row
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14255
• a: 7.1905 ± 0.001 Å
• b: 11.4643 ± 0.0015 Å
• c: 13.815 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1138.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P n a b
• Hall space group symbol: -P 2bc 2n
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No