Information card for entry 1557732

Structure parameters

• Formula: C53 H39 N5 O2 S
• Calculated formula: C53 H39 N5 O2 S
• SMILES: s1nc2c(n1)c(c1ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc1)ccc2/C=C(c1ccc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)\C#N
• Title of publication: A highly emissive AIE-active luminophore exhibiting deep-red to near-infrared piezochromism and high-quality lasing
• Authors of publication: Lv, Chunyan; Liu, Wangwang; Luo, Qing; Yi, Haiyan; Yu, Huakang; Yang, Zhongmin; Zou, Bo; Zhang, Yujian
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 4007 - 4015
• a: 10.3043 ± 0.0004 Å
• b: 10.5271 ± 0.0005 Å
• c: 21.1147 ± 0.0009 Å
• α: 88.634 ± 0.001°
• β: 86.866 ± 0.002°
• γ: 70.331 ± 0.001°
• Cell volume: 2153.5 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No