Information card for entry 1501953

Structure parameters

• Formula: C18 H14 N2 O4 S3
• Calculated formula: C17.98 H7 N2 O4 S3
• SMILES: CCCN1C(=O)c2c(C1=O)sc1c2cc2c1cc1c2C(=O)N(C1=O)CCC
• Title of publication: Linear fused dithieno[2,3-b:3'2'-d]thiophene diimides.
• Authors of publication: Hong, Wei; Yuan, Haihong; Li, Hongxiang; Yang, Xiaodi; Gao, Xike; Zhu, Daoben
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1410 - 1413
• a: 18.363 ± 0.004 Å
• b: 5.9771 ± 0.0012 Å
• c: 16.314 ± 0.003 Å
• α: 90°
• β: 94.61 ± 0.03°
• γ: 90°
• Cell volume: 1784.8 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No