Information card for entry 1556534

Structure parameters

• Common name: TPE-Py
• Chemical name: TPE-EP-G
• Formula: C34.5 H29 Cl F6 N P
• Calculated formula: C34.5 H29 Cl F6 N P
• SMILES: c1ccccc1C(=C(c1ccccc1)c1ccc(/C=C/c2cc[n+](C)cc2)cc1)c1ccccc1.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Polymorph selectivity of an AIE luminogen under nano-confinement to visualize polymer microstructures
• Authors of publication: Khorloo, Michidmaa; Cheng, Yanhua; Zhang, Haoke; Chen, Ming; Sung, Herman H. Y.; Williams, Ian D.; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 997 - 1005
• a: 11.2525 ± 0.0002 Å
• b: 9.2194 ± 0.00013 Å
• c: 59.1397 ± 0.0009 Å
• α: 90°
• β: 93.8053 ± 0.0014°
• γ: 90°
• Cell volume: 6121.7 ± 0.17 ų
• Cell temperature: 100.03 ± 0.11 K
• Ambient diffraction temperature: 100.03 ± 0.11 K
• Number of distinct elements: 6
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No