Information card for entry 4508615

Structure parameters

• Formula: C14 H8 N2 S3
• Calculated formula: C14 H8 N2 S3
• SMILES: s1c(c2c3c(c(c4sccc4)cc2)nsn3)ccc1
• Title of publication: Solution processable benzooxadiazole and benzothiadiazole based d-a-d molecules with chalcogenophene: field effect transistor study and structure property relationship.
• Authors of publication: Pati, Palas Baran; Senanayak, Satyaprasad P.; Narayan, K. S.; Zade, Sanjio S.
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2013
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 12460 - 12468
• a: 12.807 ± 0.002 Å
• b: 9.9871 ± 0.0018 Å
• c: 20.311 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2597.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No