Information card for entry 2214206

Structure parameters

• Chemical name: 3-(4-Fluorophenyl)-1,5-di-2-pyridylpentane-1,5-dione
• Formula: C21 H17 F N2 O2
• Calculated formula: C21 H17 F N2 O2
• SMILES: Fc1ccc(C(CC(=O)c2ncccc2)CC(=O)c2ncccc2)cc1
• Title of publication: 3-(4-Fluorophenyl)-1,5-di-2-pyridylpentane-1,5-dione
• Authors of publication: Qing-Qing Shao; Dong-Qin Chen; Feng Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3112 - o3112
• a: 8.6219 ± 0.0015 Å
• b: 10.4637 ± 0.0018 Å
• c: 10.787 ± 0.0019 Å
• α: 94.045 ± 0.002°
• β: 112.017 ± 0.003°
• γ: 100.632 ± 0.002°
• Cell volume: 876.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes