Information card for entry 7240367

Structure parameters

• Formula: C18 H16 I N O
• Calculated formula: C18 H16 I N O
• SMILES: Ic1cc2c(C(=O)/C(=C/c3ccc(N(C)C)cc3)C2)cc1
• 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: 6.8569 ± 0.0003 Å
• b: 9.5546 ± 0.0006 Å
• c: 12.4049 ± 0.0006 Å
• α: 96.102 ± 0.005°
• β: 104.127 ± 0.004°
• γ: 93.993 ± 0.005°
• Cell volume: 779.8 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0374
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No