Information card for entry 7246394

Structure parameters

• Formula: C14 H12 O4 S2
• Calculated formula: C14 H12 O4 S2
• SMILES: s1c2c(cc1)C13OCCOC3(OCCO1)c1c2scc1
• Title of publication: Facile dione protection to benzo[1,2-<i>b</i>:6,5-<i>b</i>']dithiophene-4,5-dione (BDTD) in triggering ultraviolet emission - A new member of the emissive 3,3'-bridged dithiophenes.
• Authors of publication: Li, Chengpeng; Kiefel, Milton J.
• Journal of publication: RSC advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 4713 - 4720
• a: 11.3942 ± 0.0002 Å
• b: 8.4872 ± 0.0002 Å
• c: 13.8579 ± 0.0003 Å
• α: 90°
• β: 103.512 ± 0.002°
• γ: 90°
• Cell volume: 1303.03 ± 0.05 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0293
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No