Information card for entry 7159450

Structure parameters

• Formula: C14 H9 O
• Calculated formula: C14 H9 O
• Title of publication: Solvent-promoted photochemical carbonylation of benzylic C-H bonds under iron catalysis.
• Authors of publication: Qi, Rui; Bai, Tianwen; Tang, Shuwang; Hou, Ming; Zhang, Zhide; Xie, Wenlin; Deng, Yangling; Zhou, Hongwei; Qiu, Guanyinsheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 26
• Pages of publication: 5382 - 5386
• a: 17.893 ± 0.001 Å
• b: 7.7491 ± 0.0004 Å
• c: 13.6613 ± 0.0007 Å
• α: 90°
• β: 90.97 ± 0.005°
• γ: 90°
• Cell volume: 1893.93 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No