Information card for entry 7245082

Structure parameters

• Formula: C12 H8 O S2
• Calculated formula: C12 H8 O S2
• SMILES: S1C(Sc2ccccc12)=C1C=COC=C1
• Title of publication: An isotropic three-dimensional organic semiconductor 2-(thiopyran-4-ylidene)-1,3-benzodithiole (TP-BT): asymmetric molecular design to suppress access resistance
• Authors of publication: Nishimoto, Hiroshi; Kadoya, Tomofumi; Miyake, Rikyu; Oda, Takeshi; Nishida, Jun-ichi; Kubo, Kazuya; Tajima, Hiroyuki; Kawase, Takeshi; Yamada, Jun-ichi
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 5.9198 ± 0.0016 Å
• b: 7.67 ± 0.002 Å
• c: 22.977 ± 0.006 Å
• α: 90°
• β: 96.417 ± 0.006°
• γ: 90°
• Cell volume: 1036.7 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0756
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1933
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No