Information card for entry 1507707

Structure parameters

• Common name: N,N'-dimethyl-bis(dithienopyrrolo)thiophene
• Formula: C14 H10 N2 S3
• Calculated formula: C14 H10 N2 S3
• SMILES: s1ccc2c1c1sc3c(c1n2C)n(c1c3scc1)C
• Title of publication: Synthesis of nitrogen-bridged terthiophenes by tandem buchwald-hartwig coupling and their properties.
• Authors of publication: Mitsudo, Koichi; Shimohara, Shuichi; Mizoguchi, Jun; Mandai, Hiroki; Suga, Seiji
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2702 - 2705
• a: 7.427 ± 0.005 Å
• b: 14.544 ± 0.01 Å
• c: 12.017 ± 0.008 Å
• α: 90°
• β: 97.754 ± 0.008°
• γ: 90°
• Cell volume: 1286.2 ± 1.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1605
• Residual factor for significantly intense reflections: 0.1301
• Weighted residual factors for significantly intense reflections: 0.3011
• Weighted residual factors for all reflections included in the refinement: 0.3179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No