Information card for entry 7012826

Structure parameters

• Formula: C14 H14 Cd Cl2 N2 S4
• Calculated formula: C14 H14 Cd Cl2 N2 S4
• SMILES: [Cd]1([S]=C(S1)C[n+]1ccccc1)(SC(=S)C[n+]1ccccc1)(Cl)Cl
• 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: 13.301 ± 0.003 Å
• b: 8.209 ± 0.006 Å
• c: 18.014 ± 0.003 Å
• α: 90°
• β: 101.86 ± 0.01°
• γ: 90°
• Cell volume: 1924.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0868
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No