Information card for entry 1547194

Structure parameters

• Formula: C34 H20
• Calculated formula: C34 H20
• SMILES: C(=C(c1ccc(cc1)C#C)c1ccc(cc1)C#C)(c1ccc(cc1)C#C)c1ccc(cc1)C#C
• Title of publication: Diagnostic Absolute Configuration Determination of Tetraphenylethene Core-Based Chiral Aggregation-Induced Emission Compounds: Particular Fingerprint Bands in Comprehensive Chiroptical Spectroscopy
• Authors of publication: Li, Dan; Hu, Rongrong; Guo, Dong; Zang, Qiguang; Li, Jianhui; Wang, Yuekui; Zheng, Yan-Song; Tang, Ben Zhong; Zhang, Hui
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 38
• Pages of publication: 20947
• a: 11.177 ± 0.003 Å
• b: 8.834 ± 0.003 Å
• c: 12.887 ± 0.004 Å
• α: 90°
• β: 93.357 ± 0.005°
• γ: 90°
• Cell volume: 1270.2 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 2
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No