Information card for entry 4028105

Structure parameters

• Formula: C21 H19 N5
• Calculated formula: C21 H19 N5
• SMILES: n1(c2ccc(cc2)/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)ncnc1
• Title of publication: Substituent Group Variations Directing the Molecular Packing, Electronic Structure, and Aggregation-Induced Emission Property of Isophorone Derivatives
• Authors of publication: Zheng Zheng; Zhipeng Yu; Mingdi Yang; Feng Jin; Qiong Zhang; Hongping Zhou; Jieying Wu; Yupeng Tian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3222 - 3234
• a: 6.439 ± 0.005 Å
• b: 7.222 ± 0.005 Å
• c: 39.313 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.207 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1828.1 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1059
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No