Information card for entry 7112223

Structure parameters

• Formula: C30 H32 N3 O2 S
• Calculated formula: C30 H32 N3 O2 S
• SMILES: S1(=O)(=O)N=C2c3c4ccccc4ccc3c3ccc4ccccc4c3C2=N1.[N+](CC)(CC)(CC)CC
• 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: 10.225 ± 0.003 Å
• b: 11.268 ± 0.003 Å
• c: 12.197 ± 0.003 Å
• α: 109.697 ± 0.004°
• β: 105.927 ± 0.0018°
• γ: 92.225 ± 0.003°
• Cell volume: 1258.8 ± 0.6 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No