Information card for entry 7204998

Structure parameters

• Formula: C2 H5 N S
• Calculated formula: C4 H10 N2 S2
• Title of publication: Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution
• Authors of publication: Hambley, Trevor W.; Hibbs, David E.; Turner, Peter; Howard, Siân T.; Hursthouse, Michael B.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 235
• a: 7.03 ± 0.002 Å
• b: 9.911 ± 0.002 Å
• c: 11.019 ± 0.005 Å
• α: 90°
• β: 99.643 ± 0.004°
• γ: 90°
• Cell volume: 756.9 ± 0.4 ų
• Cell temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0278
• Goodness-of-fit parameter for significantly intense reflections: 1.3
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoK/a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No