Information card for entry 7227546

Structure parameters

• Chemical name: 3-(1-pyrenyl)-1-(4-chlorophenyl) prop-2-en-1-one
• Formula: C25 H15 Cl O
• Calculated formula: C25 H15 Cl O
• SMILES: Clc1ccc(C(=O)/C=C/c2c3ccc4c5c3c(ccc5ccc4)cc2)cc1
• 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: 30.665 ± 0.006 Å
• b: 5.507 ± 0.0011 Å
• c: 21.295 ± 0.004 Å
• α: 90°
• β: 92.38 ± 0.03°
• γ: 90°
• Cell volume: 3593 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2216
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2764
• 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