Information card for entry 7233150

Structure parameters

• Common name: 2,7-Bis-(5-n-nonyl-thiophen-2-yl)-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
• Chemical name: 2,7-Bis-(5-n-nonyl-thiophen-2-yl)-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
• Formula: C36 H44 O2 S4
• Calculated formula: C36 H44 O2 S4
• SMILES: s1c(cc2c1c1sc(cc1C(=O)C2=O)c1sc(cc1)CCCCCCCCC)c1sc(cc1)CCCCCCCCC
• Title of publication: Benzo[1,2-b:6,5-b']dithiophene(dithiazole)-4,5-dione derivatives: synthesis, electronic properties, crystal packing and charge transport
• Authors of publication: Yulia A. Getmanenko; Marina Fonari; Chad Risko; Bhupinder Sandhu; Elena Galan; Lingyun Zhu; Paul Tongwa; Do Kyung Hwang; Sanjeev Singh; He Wang; Shree Prakash Tiwari; Yueh-Lin Loo; Jean-Luc Bredas; Bernard Kippelen; Tatiana Timofeeva; Seth R. Marder
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 1467 - 1481
• a: 7.349 ± 0.003 Å
• b: 11.374 ± 0.005 Å
• c: 20.588 ± 0.009 Å
• α: 76.147 ± 0.008°
• β: 82.786 ± 0.008°
• γ: 75.325 ± 0.007°
• Cell volume: 1612.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No