Information card for entry 4511726

Structure parameters

• Chemical name: (E)-1-(4-Methoxyphenyl)-5-phenylpent-2-en-4-yn-1-one
• Formula: C18 H14 O2
• Calculated formula: C18 H14 O2
• SMILES: O=C(/C=C/C#Cc1ccccc1)c1ccc(OC)cc1
• 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: 5.402 ± 0.003 Å
• b: 14.878 ± 0.008 Å
• c: 16.625 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1336.2 ± 1.3 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: 0.0889
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No