Information card for entry 1514332

Structure parameters

• Formula: C24 H25 N3 O2
• Calculated formula: C24 H25 N3 O2
• SMILES: n1(c2ccc(/C=C/C3=C/C(=C(C(=O)OCC)\C#N)CC(C3)(C)C)cc2)cncc1
• 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: 7.516 ± 0.005 Å
• b: 8.738 ± 0.005 Å
• c: 16.992 ± 0.005 Å
• α: 98.617 ± 0.005°
• β: 97.284 ± 0.005°
• γ: 97.346 ± 0.005°
• Cell volume: 1082.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0894
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No