Information card for entry 2220863

Structure parameters

• Chemical name: 3-Fluorobenzoic acid‒4-acetylpyridine (1/1)
• Formula: C14 H12 F N O3
• Calculated formula: C14 H12 F N O3
• SMILES: CC(=O)c1ccncc1.Fc1cccc(c1)C(=O)O
• Title of publication: 3-Fluorobenzoic acid‒4-acetylpyridine (1/1) at 100K
• Authors of publication: Craig, Gavin A.; Thomas, Lynne H.; Adam, Martin S.; Ballantyne, Angela; Cairns, Andrew; Cairns, Stephen C.; Copeland, Gary; Harris, Clifford; McCalmont, Eve; McTaggart, Robert; Martin, Alan R. G.; Palmer, Sarah; Quail, Jenna; Saxby, Harriet; Sneddon, Duncan J.; Stewart, Graeme; Thomson, Neil; Whyte, Alex; Wilson, Chick C.; Parkin, Andrew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o380
• a: 10.0498 ± 0.0011 Å
• b: 10.5779 ± 0.0008 Å
• c: 11.5045 ± 0.0008 Å
• α: 90°
• β: 92.026 ± 0.004°
• γ: 90°
• Cell volume: 1222.23 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes