Information card for entry 2241804

Structure parameters

• Chemical name: Bis[μ~2~-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^3^<i>S</i>:<i>S</i>,<i>S</i>']bis{[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^2^<i>S</i>,<i>S</i>'](3-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine-κ<i>N</i>)cadmium]} dihydrate
• Formula: C48 H72 Cd2 N12 O6 S8
• Calculated formula: C48 H72 Cd2 N12 O6 S8
• SMILES: C1(N(CCO)C(C)C)=[S][Cd]23([n]4cccc(c4)C=NN=Cc4cccnc4)(S1)[S]1C(N(CCO)C(C)C)=[S][Cd]41([n]1cccc(c1)C=NN=Cc1cnccc1)([S]=C(N(CCO)C(C)C)S4)[S]2C(N(CCO)C(C)C)=[S]3.O.O
• Title of publication: An unprecedented binuclear cadmium dithiocarbamate adduct: bis[μ~2~-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^3^<i>S</i>:<i>S</i>,<i>S</i>']bis{[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropylcarbamodithioato-κ^2^<i>S</i>,<i>S</i>'](3-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-3-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine-κ<i>N</i>)cadmium]} dihydrate
• Authors of publication: Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1234 - 1238
• a: 16.47 ± 0.0018 Å
• b: 12.2257 ± 0.0012 Å
• c: 17.0862 ± 0.0019 Å
• α: 90°
• β: 114.932 ± 0.002°
• γ: 90°
• Cell volume: 3119.8 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes