Information card for entry 7247111

Structure parameters

• Common name: 4Py-TP-BT
• Chemical name: 5-(4-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(c1ccncc1)c2
• 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: 6.1579 ± 0.0003 Å
• b: 7.5864 ± 0.0004 Å
• c: 31.1475 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1455.1 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No