Information card for entry 7233157

Structure parameters

• Common name: 2,7-Dichloro-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
• Chemical name: 2,7-Dichloro-benzo[1,2-b:6,5-b']dithiophene-4,5-dione
• Formula: C10 H2 Cl2 O2 S2
• Calculated formula: C10 H2 Cl2 O2 S2
• SMILES: Clc1sc2c(c1)C(=O)C(=O)c1c2sc(Cl)c1
• 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: 3.8509 ± 0.0011 Å
• b: 19.822 ± 0.005 Å
• c: 13.742 ± 0.004 Å
• α: 90°
• β: 92.669 ± 0.006°
• γ: 90°
• Cell volume: 1047.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No