Information card for entry 2019158

Structure parameters

• Chemical name: [Bis(3,5-di-tert-butylpyrazol-1-yl)dithioacetato]chloridozinc(II)
• Formula: C24 H39 Cl N4 S2 Zn
• Calculated formula: C24 H39 Cl N4 S2 Zn
• SMILES: [Zn]12(SC(=S)C(n3c(cc([n]23)C(C)(C)C)C(C)(C)C)n2[n]1c(cc2C(C)(C)C)C(C)(C)C)Cl
• Title of publication: Heteroscorpionate complexes based on bis(3,5-di-<i>tert</i>-butylpyrazol-1-yl)dithioacetate
• Authors of publication: Tampier, Stefan; Burzlaff, Nicolai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 981 - 985
• a: 14.2713 ± 0.0019 Å
• b: 11.9298 ± 0.0017 Å
• c: 16.8543 ± 0.0012 Å
• α: 90°
• β: 104.919 ± 0.008°
• γ: 90°
• Cell volume: 2772.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes