Information card for entry 1507706

Structure parameters

• Chemical name: N,N'-Dibutyl-trithienodipyrrole
• Formula: C20 H22 N2 S3
• Calculated formula: C20 H22 N2 S3
• SMILES: s1ccc2n(c3c(c12)sc1c3n(c2c1scc2)CCCC)CCCC
• 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: 11.242 ± 0.018 Å
• b: 13.432 ± 0.019 Å
• c: 13.31 ± 0.02 Å
• α: 90°
• β: 110.2 ± 0.03°
• γ: 90°
• Cell volume: 1886 ± 5 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 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: 0.137
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No