Information card for entry 1544690

Structure parameters

• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: O(C)c1ccc(C(=C(c2ccccc2)c2ccccc2)C#N)cc1
• Title of publication: Polyarylcyanation of Diyne: A One-Pot Three-Component Convenient Route for In Situ Generation of Polymers with AIE Characteristics
• Authors of publication: Qiu, Zijie; Han, Ting; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Macromolecules
• Year of publication: 2016
• a: 9.3676 ± 0.0008 Å
• b: 9.5884 ± 0.0007 Å
• c: 10.1228 ± 0.0007 Å
• α: 64.642 ± 0.007°
• β: 88.742 ± 0.006°
• γ: 84.266 ± 0.007°
• Cell volume: 817.3 ± 0.12 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No