Information card for entry 1507703

Structure parameters

• Chemical name: N,N'-Bis(4-butylphenyl)trithienodipyrrole
• Formula: C32 H30 N2 S3
• Calculated formula: C32 H30 N2 S3
• SMILES: s1ccc2c1c1sc3c(c1n2c1ccc(cc1)CCCC)n(c1c3scc1)c1ccc(cc1)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: 14.754 ± 0.003 Å
• b: 9.8396 ± 0.0019 Å
• c: 18.371 ± 0.004 Å
• α: 90°
• β: 93.811 ± 0.003°
• γ: 90°
• Cell volume: 2661.1 ± 0.9 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No