Information card for entry 4511725

Structure parameters

• Chemical name: (E)-1-(4-Methylphenyl)-5-phenylpent-2-en-4-yn-1-one
• Formula: C18 H14 O
• Calculated formula: C18 H14 O
• SMILES: O=C(/C=C/C#Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Intermolecular Interactions and Second-Harmonic Generation Properties of (E)-1,5-Diarylpentenyn-1-ones
• Authors of publication: Vologzhanina, Anna V.; Golovanov, Alexandr A.; Gusev, Dmitry M.; Odin, Ivan S.; Apreyan, Ruben A.; Suponitsky, Kyrill Yu.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4402
• a: 5.7118 ± 0.0002 Å
• b: 15.0846 ± 0.0004 Å
• c: 15.2666 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.37 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No