Information card for entry 4035823

Structure parameters

• Common name: iodo methylphenyl phenylselenophene
• Chemical name: 3-iodo-4-(4-methylphenyl)-2-phenylselenophene
• Formula: C17 H13 I Se
• Calculated formula: C17 H13 I Se
• SMILES: Ic1c(c[se]c1c1ccccc1)c1ccc(C)cc1
• 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: 17.7202 ± 0.0019 Å
• b: 5.9497 ± 0.0007 Å
• c: 13.9707 ± 0.0015 Å
• α: 90°
• β: 95.958 ± 0.003°
• γ: 90°
• Cell volume: 1465 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0312
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No