Information card for entry 4132941

Structure parameters

• Formula: C22 H16 Br Cl O2
• Calculated formula: C22 H16 Br Cl O2
• Title of publication: Catalyst-Controlled Selective Functionalization of Unactivated C-H Bonds in the Presence of Electronically Activated C-H Bonds.
• Authors of publication: Liu, Wenbin; Ren, Zhi; Bosse, Aaron T.; Liao, Kuangbiao; Goldstein, Elizabeth L.; Bacsa, John; Musaev, Djamaladdin G.; Stoltz, Brian M.; Davies, Huw M. L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 38
• Pages of publication: 12247 - 12255
• a: 10.2116 ± 0.0003 Å
• b: 17.9533 ± 0.0005 Å
• c: 10.9656 ± 0.0004 Å
• α: 90°
• β: 110.432 ± 0.004°
• γ: 90°
• Cell volume: 1883.87 ± 0.11 ų
• Cell temperature: 105 ± 7 K
• Ambient diffraction temperature: 105 ± 7 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No