Information card for entry 2022631

Structure parameters

• Chemical name: Bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-methyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>'](3-hydroxypyridine-κ<i>N</i>)zinc
• Formula: C13 H21 N3 O3 S4 Zn
• Calculated formula: C13 H21 N3 O3 S4 Zn
• SMILES: [Zn]12(SC(=[S]1)N(CCO)C)([S]=C(S2)N(CCO)C)[n]1cc(O)ccc1
• Title of publication: Bis(N,N-diethyldithiocarbamato-κ2S,S')(3-hydroxypyridine-κN)zinc and bis[N-(2-hydroxyethyl)-N-methyldithiocarbamato-κ2S,S'](3-hydroxypyridine-κN)zinc: crystal structures and Hirshfeld surface analysis
• Authors of publication: Jotani, Mukesh M.; Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica, Section E: Crystallographic Communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1700 - 1709
• a: 8.8645 ± 0.0019 Å
• b: 9.956 ± 0.002 Å
• c: 11.473 ± 0.003 Å
• α: 102.154 ± 0.004°
• β: 106.989 ± 0.004°
• γ: 93.466 ± 0.003°
• Cell volume: 938.6 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes