Information card for entry 1547193

Structure parameters

• Formula: C26 H20
• Calculated formula: C26 H20
• SMILES: c1c(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cccc1
• 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: 9.78469 ± 0.00007 Å
• b: 9.17234 ± 0.00004 Å
• c: 10.79906 ± 0.00007 Å
• α: 90°
• β: 108.096 ± 0.0008°
• γ: 90°
• Cell volume: 921.262 ± 0.011 ų
• Cell temperature: 99.98 ± 0.13 K
• Ambient diffraction temperature: 99.98 ± 0.13 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No