Information card for entry 7241377

Structure parameters

• Formula: C11 H12 N2 O2 S4
• Calculated formula: C11 H12 N2 O2 S4
• SMILES: S1/C(C(=O)N(C1=S)CCC)=C1/SC(=S)N(C1=O)CC
• Title of publication: Structures and transistor properties of extended and unsymmetrical birhodanines
• Authors of publication: Sumimoto, Yuji; Iijima, Kodai; Yoo, Dongho; Kawamoto, Tadashi; Le Gal, Yann; Lorcy, Dominique; Mori, Takehiko
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 25.445 ± 0.006 Å
• b: 8.045 ± 0.004 Å
• c: 7.101 ± 0.002 Å
• α: 90°
• β: 93.45 ± 0.02°
• γ: 90°
• Cell volume: 1451 ± 0.9 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.1038
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No