Information card for entry 7158365

Structure parameters

• Common name: TPEA
• Chemical name: 2,6,9,10-tetrakis(phenylethynyl)anthracene
• Formula: C46 H26
• Calculated formula: C46 H26
• SMILES: c12c(c3c(c(c1ccc(c2)C#Cc1ccccc1)C#Cc1ccccc1)cc(C#Cc1ccccc1)cc3)C#Cc1ccccc1
• Title of publication: Multi-fold Sonogashira coupling: a new and convenient approach to obtain tetraalkynyl anthracenes with tunable photophysical properties.
• Authors of publication: Islam, Khadimul; Narjinari, Himani; Bisarya, Akshara; Kumar, Akshai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 44
• Pages of publication: 9692 - 9704
• a: 9.8457 ± 0.0007 Å
• b: 19.1932 ± 0.0016 Å
• c: 17.0462 ± 0.0014 Å
• α: 90°
• β: 101.212 ± 0.002°
• γ: 90°
• Cell volume: 3159.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• 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: 0.0911
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No