Information card for entry 7240368

Structure parameters

• Formula: C28 H20 I N O
• Calculated formula: C28 H20 I N O
• SMILES: Ic1ccc2c(CC(=C\c3ccc(N(c4ccccc4)c4ccccc4)cc3)/C2=O)c1
• Title of publication: Chalcone single crystals with red emission and photodimerization-triggered hopping behavior: the substituent effect and molecular packing effect
• Authors of publication: He, Xinrui; Zhao, Jian; Tan, Zeqing; Zhao, Jiaxin; Cheng, Xiao; Zhou, Chuanjian
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.113 ± 0.0002 Å
• b: 7.7595 ± 0.0003 Å
• c: 20.7174 ± 0.0005 Å
• α: 98.092 ± 0.002°
• β: 98.334 ± 0.002°
• γ: 95.893 ± 0.003°
• Cell volume: 1111.25 ± 0.06 ų
• Cell temperature: 293 ± 3 K
• Ambient diffraction temperature: 293 ± 3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No