Information card for entry 1542611

Structure parameters

• Formula: C10 H4 Br I O2
• Calculated formula: C10 H4 Br I O2
• SMILES: Ic1c2C(=O)C=C(Br)C(=O)c2ccc1
• Title of publication: Overcoming naphthoquinone deactivation: rhodium-catalyzed C-5 selective C–H iodination as a gateway to functionalized derivatives
• Authors of publication: Jardim, Guilherme A. M.; da Silva Júnior, Eufrânio N.; Bower, John F.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3780
• a: 5.0752 ± 0.0001 Å
• b: 6.1752 ± 0.0002 Å
• c: 30.9217 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 969.1 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No