Information card for entry 1563315

Structure parameters

• Formula: C9 H7 F O
• Calculated formula: C9 H7 F O
• SMILES: C1(=O)C(Cc2c1cccc2)F
• Title of publication: Flow electrochemistry: a safe tool for fluorine chemistry
• Authors of publication: Winterson, Bethan; Rennigholtz, Tim; Wirth, Thomas
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.8286 ± 0.0003 Å
• b: 5.5513 ± 0.0002 Å
• c: 16.0794 ± 0.0006 Å
• α: 90°
• β: 94.759 ± 0.004°
• γ: 90°
• Cell volume: 696.38 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No