Information card for entry 4026951

Structure parameters

• Formula: C17 H13 F
• Calculated formula: C17 H13 F
• SMILES: Fc1ccc(c2c3c(cccc3ccc2)C)cc1
• Title of publication: Influence of Substituents on the Through-Space Shielding of Aromatic Rings
• Authors of publication: Colin W. Anson; Dasan M. Thamattoor
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1693 - 1700
• a: 8.217 ± 0.003 Å
• b: 9.041 ± 0.003 Å
• c: 16.898 ± 0.006 Å
• α: 90°
• β: 94.545 ± 0.004°
• γ: 90°
• Cell volume: 1251.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No