Information card for entry 7055720

Structure parameters

• Common name: (E)-3-(3-bromo-4-(dimethylamino)phenyl)-1-(3-chloro-4-methoxyphenyl)prop-2-en-1-one
• Chemical name: (E)-3-(3-bromo-4-(dimethylamino)phenyl)-1-(3-chloro-4-methoxyphenyl)prop-2-en-1-one
• Formula: C18 H17 Br Cl N O2
• Calculated formula: C18 H17 Br Cl N O2
• SMILES: Brc1cc(ccc1N(C)C)/C=C/C(=O)c1cc(Cl)c(OC)cc1
• 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: 14.4151 ± 0.0008 Å
• b: 7.5086 ± 0.0004 Å
• c: 31.8698 ± 0.0018 Å
• α: 90°
• β: 99.194 ± 0.002°
• γ: 90°
• Cell volume: 3405.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No