Information card for entry 2217820

Structure parameters

• Chemical name: 1-Phenyl-3-(pyren-1-yl)prop-2-en-1-one
• Formula: C25 H16 O
• Calculated formula: C25 H16 O
• SMILES: O=C(/C=C/c1c2c3c4c(cc2)cccc4ccc3cc1)c1ccccc1
• Title of publication: 1-Phenyl-3-(pyren-1-yl)prop-2-en-1-one
• Authors of publication: Wang, Yaobing; Wang, Zhongliang; Liang, Tongling; Fu, Hongbing; Yao, Jiannian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o630
• a: 4.6739 ± 0.0015 Å
• b: 22.535 ± 0.007 Å
• c: 8.25 ± 0.003 Å
• α: 90°
• β: 106.45 ± 0.02°
• γ: 90°
• Cell volume: 833.4 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes