Information card for entry 4038057

Structure parameters

• Chemical name: 5-fluoro-2-phenylbenzo[5,6]phenanthro[4,3-b]thiophene
• Formula: C26 H15 F S
• Calculated formula: C26 H15 F S
• SMILES: s1c2c3c4c5ccccc5ccc4ccc3c(F)cc2cc1c1ccccc1
• Title of publication: Convergent Strategy for the Synthesis of Oxa-, Thia-, and Selena[5]helicenes by Acetylene-Activated S_NAr Reactions.
• Authors of publication: Hoenig, Samuel M.; Yan, Youmian; Dougherty, Emily A.; Hudson, Reuben; Petovic, Sava; Lee, Christopher K.; Hu, Yusheng; Gomez, Lucas S.; Katz, Jeffrey L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 6
• Pages of publication: 4553 - 4559
• a: 12.8863 ± 0.0005 Å
• b: 18.6245 ± 0.0007 Å
• c: 7.636 ± 0.0003 Å
• α: 90°
• β: 97.048 ± 0.002°
• γ: 90°
• Cell volume: 1818.8 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.03 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No