Information card for entry 4023908

Structure parameters

• Formula: C31 H26 Cl3 N S2
• Calculated formula: C31 H26 Cl3 N S2
• SMILES: s1c2cc3c4c(n(CCCCCC)c3cc2c2ccccc12)cc1c(sc2c1cccc2)c4.ClC(Cl)Cl
• Title of publication: Conjugated Ladder-Type Heteroacenes Bearing Pyrrole and Thiophene Ring Units: Facile Synthesis and Characterization
• Authors of publication: Peng Gao; Xinliang Feng; Xiaoyin Yang; Volker Enkelmann; Martin Baumgarten; Klaus Müllen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9207 - 9213
• a: 8.9981 ± 0.0004 Å
• b: 13.919 ± 0.0005 Å
• c: 21.4328 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2684.34 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No