Information card for entry 4133894

Structure parameters

• Formula: C14 H13 N O S
• Calculated formula: C14 H13 N O S
• SMILES: S=C(Nc1ccc(OC)cc1)c1ccccc1
• Title of publication: Economic Sulfur Conversion to Functional Polythioamides Through Catalyst-free Multicomponent Polymerizations of Sulfur, Acids, and Amines.
• Authors of publication: Cao, Wenxia; Dai, Fengying; Hu, Rongrong; Tang, Ben Zhong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 12.2884 ± 0.0004 Å
• b: 12.8082 ± 0.0004 Å
• c: 8.066 ± 0.0003 Å
• α: 90°
• β: 106.568 ± 0.004°
• γ: 90°
• Cell volume: 1216.82 ± 0.08 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0507
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No