Information card for entry 8102878

Structure parameters

• Formula: C20 H17 N3 O2
• Calculated formula: C20 H17 N3 O2
• SMILES: c1ccc(C(=O)CC(CC(=O)c2ccccn2)c2ccncc2)nc1
• Title of publication: Crystal structure of 1,5-di(pyridin-2-yl)-3-(pyridin-4-yl)pentane-1,5-dione, C20H17N3O2
• Authors of publication: Jun-Na Liu; Xin-Hua Lou; Shuang Zhao; Yu-Qing Zhang; Rui-Xue Deng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 793
• a: 8.3408 ± 0.0012 Å
• b: 10.4348 ± 0.0014 Å
• c: 10.7614 ± 0.0015 Å
• α: 94.561 ± 0.002°
• β: 111.6 ± 0.002°
• γ: 100.246 ± 0.002°
• Cell volume: 846.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No