Information card for entry 7054170

Structure parameters

• Chemical name: 2,5-bis(p-carbomethoxyphenylethynyl)thiophene
• Formula: C24 H16 O4 S
• Calculated formula: C24 H16 O4 S
• SMILES: s1c(ccc1C#Cc1ccc(C(=O)OC)cc1)C#Cc1ccc(C(=O)OC)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: 7.1798 ± 0.0008 Å
• b: 45.453 ± 0.004 Å
• c: 5.8879 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1921.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No