Information card for entry 4035822

Structure parameters

• Common name: iodo phenyl tetrahydrobenzo selephene
• Chemical name: 3-iodo-2-phenyl-4,5,6,7-tetrahydrobenzo[b]selephene
• Formula: C14 H13 I Se
• Calculated formula: C14 H13 I Se
• SMILES: Ic1c2c([se]c1c1ccccc1)CCCC2
• 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: 9.4395 ± 0.0004 Å
• b: 8.61 ± 0.0004 Å
• c: 16.0486 ± 0.0006 Å
• α: 90°
• β: 98.143 ± 0.001°
• γ: 90°
• Cell volume: 1291.18 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No