Information card for entry 7011201

Structure parameters

• Formula: C26 H40 O4 S2 Zr
• Calculated formula: C26 H40 O4 S2 Zr
• SMILES: [Zr]123456789([O]=C(O1)CS)(OC(=O)CS)([c]1([c]2([c]9([c]3([c]41C)C)C)C)CC)[c]1([c]8([c]7([c]6([c]51C)C)C)C)CC
• Title of publication: Early/late heterobimetallics: unusual tetranuclear Zr/Ni and octanuclear Zr/Pd complexes with bridging bifunctional sulfidoacetato ligands
• Authors of publication: Barbara Wenzel; Peter Lönnecke; Matthias Stender; Evamarie Hey-Hawkins
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 478 - 480
• a: 12.4562 ± 0.0001 Å
• b: 13.1454 ± 0.0002 Å
• c: 16.8012 ± 0.0003 Å
• α: 90°
• β: 99.202 ± 0.001°
• γ: 90°
• Cell volume: 2715.65 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No