Information card for entry 7247110

Structure parameters

• Common name: 2Py-TP-BT
• Chemical name: 5-(2-pyridyl)-2-(thiopyran-4-ylidene)-1,3-benzodithiole
• Formula: C17 H11 N S3
• Calculated formula: C17 H11 N S3
• SMILES: S1c2c(SC1=C1C=CSC=C1)ccc(c2)c1ncccc1
• Title of publication: Synthesis, crystal structures and semiconductor properties of 2-(thiopyran-4-ylidene)-1,3-benzodithioles with an aryl substituent
• Authors of publication: Nishimoto, Hiroshi; Kawase, Takeshi; Nishida, Jun-ichi
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 34
• Pages of publication: 4856 - 4863
• a: 16.0602 ± 0.0012 Å
• b: 7.6455 ± 0.0009 Å
• c: 11.9152 ± 0.0013 Å
• α: 90°
• β: 94.692 ± 0.008°
• γ: 90°
• Cell volume: 1458.1 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0887
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No