Information card for entry 7055721

Structure parameters

• Common name: (E)-3-(3-chloro-4-(dimethylamino)phenyl)-1-(3-chloro-4-methoxyphenyl)prop-2-en-1-one
• Chemical name: (E)-3-(3-chloro-4-(dimethylamino)phenyl)-1-(3-chloro-4-methoxyphenyl)prop-2-en-1-one
• Formula: C18 H17 Cl2 N O2
• Calculated formula: C18 H17 Cl2 N O2
• SMILES: Clc1cc(ccc1OC)C(=O)/C=C/c1ccc(N(C)C)c(Cl)c1
• Title of publication: Aggregation-induced emission enhancement in halochalcones
• Authors of publication: Vaz, Patricia A. A. M.; Rocha, João; Silva, Artur M. S.; Guieu, Samuel
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 8198
• a: 14.4606 ± 0.0006 Å
• b: 7.4161 ± 0.0003 Å
• c: 31.678 ± 0.0013 Å
• α: 90°
• β: 97.798 ± 0.002°
• γ: 90°
• Cell volume: 3365.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No