Information card for entry 1555620

Structure parameters

• Formula: C16 H10 O2 Se
• Calculated formula: C16 H10 O2 Se
• SMILES: C1(=CC(=O)c2c(C1=O)cccc2)[Se]c1ccccc1
• Title of publication: Rh-Catalyzed Reactions of 1,4-Benzoquinones with Electrophiles: C-H Iodination, Bromination, and Phenylselenation.
• Authors of publication: Jardim, Guilherme A. M.; Bower, John F.; da Silva Júnior, Eufrânio N
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4454 - 4457
• a: 7.8829 ± 0.0002 Å
• b: 8.6055 ± 0.0002 Å
• c: 18.1935 ± 0.0004 Å
• α: 90°
• β: 96.7142 ± 0.0013°
• γ: 90°
• Cell volume: 1225.72 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0229
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No