Information card for entry 7106047

Structure parameters

• Formula: C22 H16 N2 O3
• Calculated formula: C22 H18 N2 O4
• SMILES: CC(=O)c1c(NC2=CC(=O)C(=O)c3c(c4ccccc4nc23)C)cccc1.O
• Title of publication: Aggregation-Induced Emission Enhancement of Polycyclic Aromatic Alkaloids Derivatives and the Crucial Role of Excited-State Proton- Transfer
• Authors of publication: Tao He; Xutang Tao; Jia Yang; Dan Guo; Haibing Xia; Jiong Jia; Minhua Jiang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2907
• a: 10.898 ± 0.003 Å
• b: 22.742 ± 0.007 Å
• c: 7.482 ± 0.002 Å
• α: 90°
• β: 106.178 ± 0.004°
• γ: 90°
• Cell volume: 1780.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1929
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No