Information card for entry 7203855

Structure parameters

• Common name: N,N-Dimethylthioformamide
• Formula: C3 H7 N S
• Calculated formula: C3 H7 N S
• SMILES: S=CN(C)C
• Title of publication: The crystal and liquid structures of N,N-dimethylthioformamide and N,N-dimethylformamide showing a stronger hydrogen bonding effect for C‒H · · · S than for C‒H · · · O †
• Authors of publication: Borrmann, Horst; Persson, Ingmar; Sandström, Magnus; Stlhandske, Christina M. V.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 393
• a: 4.7487 ± 0.0007 Å
• b: 5.9711 ± 0.0009 Å
• c: 17.017 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 482.52 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No