Information card for entry 4515613

Structure parameters

• Formula: C12 H8 Cl2 O2
• Calculated formula: C12 H8 Cl2 O2
• 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: 6.3191 ± 0.0003 Å
• b: 15.8114 ± 0.0008 Å
• c: 21.7404 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2172.17 ± 0.19 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No