Information card for entry 2230224

Structure parameters

• Chemical name: 1-[6-(6-Acetylpyridin-2-yl)pyridin-2-yl]ethanone
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: CC(=O)c1cccc(n1)c1cccc(n1)C(=O)C
• Title of publication: 1-[6-(6-Acetylpyridin-2-yl)pyridin-2-yl]ethanone
• Authors of publication: Dogan, Huseyin Zekeriya; Sengul, Abdurrahman; Coles, Simon John
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1295
• a: 3.9338 ± 0.0002 Å
• b: 13.8005 ± 0.0008 Å
• c: 10.8728 ± 0.0006 Å
• α: 90°
• β: 94.437 ± 0.004°
• γ: 90°
• Cell volume: 588.5 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes