Information card for entry 4515623

Structure parameters

• Formula: C12 H10 Br2 Cl2 O4
• Calculated formula: C12 H6 Br2 Cl2 O4
• SMILES: Brc1cc(Cl)c(O)c(c1)c1cc(Br)cc(Cl)c1O.O.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: 32.7811 ± 0.0017 Å
• b: 3.926 ± 0.0002 Å
• c: 21.7084 ± 0.0012 Å
• α: 90°
• β: 91.5018 ± 0.0016°
• γ: 90°
• Cell volume: 2792.9 ± 0.3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No