Information card for entry 4515618

Structure parameters

• Formula: C7 H4 Br Cl O2
• Calculated formula: C7 H4 Br Cl O2
• SMILES: Brc1c(O)c(Cl)c(cc1)C=O
• Title of publication: Ammonium Salt-Catalyzed Highly Practical Ortho-Selective Monohalogenation and Phenylselenation of Phenols: Scope and Applications
• Authors of publication: Xiong, Xiaodong; Yeung, Ying-Yeung
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4033
• a: 7.7896 ± 0.0003 Å
• b: 13.5178 ± 0.0006 Å
• c: 15.0171 ± 0.0006 Å
• α: 90°
• β: 101.499 ± 0.002°
• γ: 90°
• Cell volume: 1549.54 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No