Information card for entry 7054168

Structure parameters

• Chemical name: 2,5-bis(phenylethynyl)thiophene
• Formula: C20 H12 S
• Calculated formula: C20 H12 S
• SMILES: s1c(ccc1C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Synthesis, photophysics and molecular structures of luminescent 2,5-bis(phenylethynyl)thiophenes (BPETs)
• Authors of publication: Siddle, Jamie S.; Ward, Richard M.; Collings, Jonathan C.; Rutter, Simon R.; Porrés, Laurent; Applegarth, Lucas; Beeby, Andrew; Batsanov, Andrei S.; Thompson, Amber L.; Howard, Judith A. K.; Boucekkine, Abdou; Costuas, Karine; Halet, Jean-François; Marder, Todd B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 841 - 851
• a: 14.752 ± 0.001 Å
• b: 5.7461 ± 0.0002 Å
• c: 17.339 ± 0.001 Å
• α: 90°
• β: 90.87 ± 0.01°
• γ: 90°
• Cell volume: 1469.6 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No