Information card for entry 4033492

Structure parameters

• Formula: C56 H58 N2 O4 S2
• Calculated formula: C56 H58 N2 O4 S2
• SMILES: c12c3c(cc4cc(cc5cc(c(cc1C(C)(C)C)c3c45)SC(=N\C(=O)OCC)\c1c3ccc4cc(cc5ccc(cc1C(C)(C)C)c3c45)C(C)(C)C)C(C)(C)C)S/C2=N\C(=O)OCC
• Title of publication: Polycyclic Aromatic N-Ethoxycarbonyl Thioamide S-Oxides and Their Triflic Acid Promoted Cyclization to Fluorescent Thiophene Imine-Fused Arenes.
• Authors of publication: Witalewska, Marzena; Wrona-Piotrowicz, Anna; Makal, Anna; Zakrzewski, Janusz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1933 - 1939
• a: 9.8231 ± 0.0012 Å
• b: 26.649 ± 0.003 Å
• c: 18.153 ± 0.002 Å
• α: 90°
• β: 104.358 ± 0.003°
• γ: 90°
• Cell volume: 4603.6 ± 0.9 ų
• Cell temperature: 100.1 ± 0.1 K
• Ambient diffraction temperature: 100.1 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No