Information card for entry 7238455

Structure parameters

• Chemical name: 5,7-Bis-phenylethynyl-2,3-dihydro-thieno[3,4-b][1,4]dioxine
• Formula: C22 H14 O2 S
• Calculated formula: C22 H14 O2 S
• Title of publication: 2,5-bis(Arylethynyl)thienyl systems: Preparation and photophysical properties. Part II
• Authors of publication: Coombs, Benjamin A.; Rutter, Simon R.; Goeta, Andrés E.; Sparkes, Hazel A.; Batsanov, Andrei S.; Beeby, Andrew
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 1870
• a: 13.288 ± 0.0003 Å
• b: 5.6186 ± 0.0001 Å
• c: 22.5335 ± 0.0005 Å
• α: 90°
• β: 93.035 ± 0.001°
• γ: 90°
• Cell volume: 1679.99 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No