Information card for entry 1556046

Structure parameters

• Formula: C12 H6 O S2
• Calculated formula: C12 H6 O S2
• SMILES: s1ccc2oc3c(sc4c3cccc4)c12
• Title of publication: Synthesis of 3-Benzo[b]thienyl 3-Thienyl Ether via an Addition-Elimination Reaction and Its Transformation to an Oxygen-Fused Dithiophene Skeleton: Synthesis and Properties of Benzodithienofuran and Its π-Extended Derivatives.
• Authors of publication: Mitsudo, Koichi; Kurimoto, Yuji; Mandai, Hiroki; Suga, Seiji
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2821 - 2824
• a: 5.541 ± 0.004 Å
• b: 15.387 ± 0.012 Å
• c: 22.574 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1925 ± 3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1429
• Residual factor for significantly intense reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.2094
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.581
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No