Information card for entry 2220388

Structure parameters

• Chemical name: 1,3,5-Tri-<i>p</i>-tolylpentane-1,5-dione
• Formula: C26 H26 O2
• Calculated formula: C26 H26 O2
• SMILES: O=C(CC(c1ccc(cc1)C)CC(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: 1,3,5-Tri-<i>p</i>-tolylpentane-1,5-dione
• Authors of publication: Shen, You-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2330
• a: 10.6611 ± 0.0019 Å
• b: 10.3876 ± 0.0018 Å
• c: 19.541 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2164 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes