Information card for entry 7227541

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\c1ccc2c3c1ccc1c3c(cc2)ccc1
• 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: 5.505 ± 0.0011 Å
• b: 9.61 ± 0.0019 Å
• c: 16.517 ± 0.003 Å
• α: 99.15 ± 0.03°
• β: 98.7 ± 0.03°
• γ: 100.8 ± 0.03°
• Cell volume: 832.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2175
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.2068
• 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