Information card for entry 7233155

Structure parameters

• Common name: 2,6-Bis-(thiophen-2-yl)-3,5-di-n-hexyl-4H-cyclopenta[1,2-b:5,4-b'] dithiophen-4-one
• Chemical name: 2,6-Bis-(thiophen-2-yl)-3,5-di-n-hexyl-4H-cyclopenta[1,2-b:5,4-b'] dithiophen-4-one
• Formula: C29 H32 O S4
• Calculated formula: C29 H32 O S4
• 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: 5.3435 ± 0.0004 Å
• b: 20.1523 ± 0.0015 Å
• c: 24.6864 ± 0.0018 Å
• α: 90°
• β: 92.021 ± 0.001°
• γ: 90°
• Cell volume: 2656.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0775
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No