Information card for entry 7112221

Structure parameters

• Formula: C22 H12 N2 O2 S
• Calculated formula: C22 H12 N2 O2 S
• SMILES: S1(=O)(=O)N=C2C(=N1)c1c3ccccc3ccc1c1ccc3ccccc3c21
• Title of publication: Thiadiazole dioxide-fused picene: acceptor ability, anion radical formation, and n-type charge transport characteristics
• Authors of publication: Yongfa Xie; Yoshiaki Shuku; Michio M. Matsushita; Kunio Awaga
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4178
• a: 15.341 ± 0.006 Å
• b: 8.425 ± 0.003 Å
• c: 23.966 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3098 ± 2 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No