Information card for entry 7227545

Structure parameters

• Chemical name: 1-phenyl-3-(1-pyrenyl) prop-2-en-1-one
• Formula: C25 H16 O
• Calculated formula: C25 H16 O
• SMILES: O=C(c1ccccc1)/C=C/c1ccc2c3c4c(cc2)cccc4ccc13
• Title of publication: Tuning the solid-state fluorescence of chalcone crystals via molecular coplanarity and J-aggregate formation
• Authors of publication: Yu, Fangfang; Wang, Mingliang; Sun, Hao; Shan, Yaqi; Du, Man; Khan, Arshad; Usman, Rabia; Zhang, Wei; Shan, Hongbin; Xu, Chunxiang
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 8491
• a: 4.672 ± 0.0009 Å
• b: 22.405 ± 0.005 Å
• c: 8.21 ± 0.0016 Å
• α: 90°
• β: 106.02 ± 0.03°
• γ: 90°
• Cell volume: 826 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1169
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No