Information card for entry 4515617

Structure parameters

• Formula: C12 H8 F2 O Se
• Calculated formula: C12 H8 F2 O Se
• SMILES: Oc1c([Se]c2ccccc2)cc(c(c1)F)F
• 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: 5.6425 ± 0.0005 Å
• b: 9.1159 ± 0.0008 Å
• c: 11.1839 ± 0.001 Å
• α: 106.666 ± 0.002°
• β: 102.943 ± 0.002°
• γ: 93.95 ± 0.002°
• Cell volume: 531.61 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No