Information card for entry 1514330

Structure parameters

• Formula: C33 H30 N2 O2
• Calculated formula: C33 H30 N2 O2
• SMILES: n1(c2c(c3c1cccc3)cccc2)c1ccc(cc1)/C=C/C1=CC(=C(\C(=O)OCC)C#N)\CC(C1)(C)C
• 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: 14.11 ± 0.005 Å
• b: 11.504 ± 0.005 Å
• c: 17.793 ± 0.005 Å
• α: 90 ± 0.005°
• β: 111.155 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2693.5 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No