Information card for entry 7135077

Structure parameters

• Common name: BPTA
• Chemical name: 9,10-bis(phenylthio)anthracene
• Formula: C13 H9 S
• Calculated formula: C13 H9 S
• Title of publication: Key role of oxygen and base in catalytic thioetherification: access to sulfur bridged poly-aromatic hydrocarbons.
• Authors of publication: Nag, Bedabara; Kumar, Akshai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 92
• Pages of publication: 18120 - 18123
• a: 12.122 ± 0.007 Å
• b: 5.585 ± 0.002 Å
• c: 14.566 ± 0.006 Å
• α: 90°
• β: 107.22 ± 0.05°
• γ: 90°
• Cell volume: 941.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No