Information card for entry 7054169

Structure parameters

• Chemical name: 2,5-bis(p-methylphenylethynyl)thiophene
• Formula: C22 H16 S
• Calculated formula: C22 H16 S
• SMILES: s1c(ccc1C#Cc1ccc(C)cc1)C#Cc1ccc(C)cc1
• 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: 16.0717 ± 0.0015 Å
• b: 5.0902 ± 0.0005 Å
• c: 21.2336 ± 0.0019 Å
• α: 90°
• β: 112.217 ± 0.01°
• γ: 90°
• Cell volume: 1608.1 ± 0.3 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: 0.0688
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No