Information card for entry 4035824

Structure parameters

• Common name: phenyl phenylethynyl tetrahydrobenzo selenophene
• Chemical name: 2-phenyl-3-(phenylethynyl)-4,5,6,7-tetrahydrobenzo[b]selenophene
• Formula: C22 H18 Se
• Calculated formula: C22 H18 Se
• SMILES: c1c(C#Cc2c([se]c3c2CCCC3)c2ccccc2)cccc1
• Title of publication: Electrophilic Cyclization Involving Carbon-Selenium/Carbon-Halide Bond Formation: Synthesis of 3-Substituted Selenophenes.
• Authors of publication: Casola, Kamila Kaiser; Gomes, Matheus Rick; Back, Davi Fernando; Zeni, Gilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6706 - 6718
• a: 40.01 ± 0.0002 Å
• b: 5.3146 ± 0.0003 Å
• c: 15.5045 ± 0.0009 Å
• α: 90°
• β: 91.234 ± 0.002°
• γ: 90°
• Cell volume: 3296.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No