Information card for entry 7114415

Structure parameters

• Chemical name: Triptycene-9-thioselenenic acid
• Formula: C20 H14 S Se
• Calculated formula: C20 H14 S Se
• SMILES: [Se](S)C12c3ccccc3C(c3c1cccc3)c1c2cccc1
• Title of publication: First synthesis and characterization of isolable thioselenenic acid, triptycene-9-thioselenenic acid
• Authors of publication: Ishii, Akihiko; Takahashi, Takeshi; Tawata, Akira; Furukawa, Aki; Oshida, Hideaki; Nakayama, Juzo
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2810 - 2811
• a: 8.181 ± 0.002 Å
• b: 8.217 ± 0.001 Å
• c: 13.175 ± 0.003 Å
• α: 82.53 ± 0.01°
• β: 72.58 ± 0.01°
• γ: 67.82 ± 0.01°
• Cell volume: 782.4 ± 0.3 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No