Information card for entry 2212639

Structure parameters

• Chemical name: Rhodanine
• Formula: C3 H3 N O S2
• Calculated formula: C3 H3 N O S2
• SMILES: S1C(=S)NC(=O)C1
• Title of publication: Redetermination of rhodanine at 173 K
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1363 - o1364
• a: 7.1876 ± 0.0001 Å
• b: 7.5574 ± 0.0001 Å
• c: 9.911 ± 0.0002 Å
• α: 90°
• β: 103.031 ± 0.001°
• γ: 90°
• Cell volume: 524.497 ± 0.015 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes