Information card for entry 1514333

Structure parameters

• Formula: C24 H25 N3 O2
• Calculated formula: C24 H25 N3 O2
• SMILES: CCOC(=O)C(=C1\C=C(CC(C1)(C)C)/C=C/c1ccc(cc1)n1cccn1)\C#N
• Title of publication: Systematic Study and Imaging Application of Aggregation-Induced Emission of Ester-Isophorone Derivatives
• Authors of publication: Wang, Lianke; Shen, Yanfang; Zhu, Qiuju; Xu, Weinan; Yang, Mingdi; Zhou, Hongping; Wu, Jieying; Tian, Yupeng
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 16
• Pages of publication: 8531
• a: 48.93 ± 0.02 Å
• b: 5.783 ± 0.002 Å
• c: 7.453 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2108.9 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No