Information card for entry 2211917

Structure parameters

• Chemical name: 3-Phenyl-1,5-di-2-pyridylpentane-1,5-dione
• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: n1ccccc1C(=O)CC(CC(=O)c1ccccn1)c1ccccc1
• Title of publication: 3-Phenyl-1,5-di-2-pyridylpentane-1,5-dione
• Authors of publication: James, Leanne; Maguire, Glenn E. .M.; Martincigh, Bice S.; McKee, Vickie; Ndlovu, Nombuso
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o153 - o155
• a: 8.3545 ± 0.0005 Å
• b: 10.3696 ± 0.0007 Å
• c: 10.637 ± 0.0007 Å
• α: 95.208 ± 0.001°
• β: 110.924 ± 0.001°
• γ: 99.762 ± 0.001°
• Cell volume: 836.74 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes