Information card for entry 7012825

Structure parameters

• Common name: α-pyridinium dithioacetate
• Formula: C7 H7 N S2
• Calculated formula: C7 H7 N S2
• SMILES: c1cccc[n+]1CC(=S)[S-]
• Title of publication: Pyridiniodithioacetate and its first stable metal complex
• Authors of publication: Wu, Hai-Tao; Li, Song-Lin; Mak, Thomas C. W.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1666 - 1668
• a: 10.44 ± 0.002 Å
• b: 7.787 ± 0.002 Å
• c: 10.037 ± 0.002 Å
• α: 90°
• β: 98.89 ± 0.03°
• γ: 90°
• Cell volume: 806.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No