Information card for entry 4030376

Structure parameters

• Formula: C16 H15 Cl N2 O2 S3
• Calculated formula: C16 H15 Cl N2 O2 S3
• SMILES: ClC1SSC(=S)C=1N(CCN1C(=O)c2ccccc2C1=O)C(C)C
• 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: 7.9 ± 0.003 Å
• b: 11.409 ± 0.004 Å
• c: 11.512 ± 0.004 Å
• α: 63.212 ± 0.005°
• β: 86.744 ± 0.006°
• γ: 79.229 ± 0.006°
• Cell volume: 909.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No