Information card for entry 1514331

Structure parameters

• Formula: C23 H24 N4 O2
• Calculated formula: C23 H24 N4 O2
• SMILES: n1(c2ccc(/C=C/C3=CC(=C(C(=O)OCC)\C#N)\CC(C3)(C)C)cc2)ncnc1
• 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: 30.567 ± 0.005 Å
• b: 7.925 ± 0.005 Å
• c: 17.725 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.37 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4248 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No