Information card for entry 4112884

Structure parameters

• Formula: C5 H4 N2 O2 S
• Calculated formula: C5 H4 N2 O2 S
• SMILES: S(N1C(=O)CCC1=O)C#N
• Title of publication: Reactive Sulfur Species: Aqueous Chemistry of Sulfenyl Thiocyanates
• Authors of publication: Michael T. Ashby; Halikhedkar Aneetha
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 10216 - 10217
• a: 11.8634 ± 0.0009 Å
• b: 6.4554 ± 0.0005 Å
• c: 17.1787 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.6 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No