Information card for entry 4030377

Structure parameters

• Formula: C28 H33 N3 O6 S3
• Calculated formula: C28 H33 N3 O6 S3
• SMILES: S1C(=C(SC1=C(N(C(C)C)CCN1C(=O)c2c(C1=O)cccc2)C(=S)N1CCCC1)C(=O)OCC)C(=O)OCC
• Title of publication: Structural Conformers of (1,3-Dithiol-2-ylidene)ethanethioamides: The Balance between Thioamide Rotation and Preservation of Classical Sulfur-Sulfur Hypervalent Bonds.
• Authors of publication: Fuertes, Pedro; García-Valverde, María; Pascual, Ricardo; Rodríguez, Teresa; Rojo, Josefa; García-Calvo, José; Calvo, Patricia; Cuevas, José V; García-Herbosa, Gabriel; Torroba, Tomás
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 30
• a: 16.942 ± 0.002 Å
• b: 14.3803 ± 0.0018 Å
• c: 37.907 ± 0.005 Å
• α: 90°
• β: 101.603 ± 0.003°
• γ: 90°
• Cell volume: 9047 ± 2 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 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: 0.1545
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No