Information card for entry 1563314

Structure parameters

• Formula: C14 H12 F2
• Calculated formula: C14 H12 F2
• SMILES: c1(ccccc1)C(Cc1ccccc1)(F)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: 8.495 ± 0.0007 Å
• b: 5.4887 ± 0.0004 Å
• c: 24.023 ± 0.002 Å
• α: 90°
• β: 98.001 ± 0.009°
• γ: 90°
• Cell volume: 1109.21 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No