Information card for entry 4105757

Structure parameters

• Formula: C12 H7 I O2
• Calculated formula: C12 H7 I O2
• SMILES: Ic1ccc(C2=CC(=O)C=CC2=O)cc1
• Title of publication: Practical C-H Functionalization of Quinones with Boronic Acids
• Authors of publication: Yuta Fujiwara; Victoriano Domingo; Ian B. Seiple; Ryan Gianatassio; Matthew Del Bel; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3292 - 3295
• a: 5.8343 ± 0.0015 Å
• b: 7.5006 ± 0.0019 Å
• c: 23.903 ± 0.006 Å
• α: 90°
• β: 94.66 ± 0.004°
• γ: 90°
• Cell volume: 1042.6 ± 0.5 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: 0.028
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No