Information card for entry 4076748

Structure parameters

• Formula: C52 H76 O8 S2 Zr2
• Calculated formula: C52 H76 O8 S2 Zr2
• SMILES: O1[Zr]23456789%10([O]=C(O2)CSCC(=O)O[Zr]2%11%12%13%14%15%16%17%18([O]=C(O2)CSCC1=O)([c]1([c]%12([c]%11([c]%17([c]%181C)C)C)C)CC)[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)CC)([c]1([c]6([c]5([c]4([c]31C)C)C)C)CC)[c]1([c]%10([c]9([c]8([c]71C)C)C)CC)C
• Title of publication: Early-Transition-Metal Macrocycles as Metalloligands: Synthesis and Structure of Dinuclear Zirconocene Thioglycolates [Cp°2Zr{OOC(CH2SCH2)nCOO}2ZrCp°2] (n= 1, 2) and Their Heterobimetallic Complexes with Mo0and PdII ‡
• Authors of publication: Wenzel, Barbara; Lönnecke, Peter; Hey-Hawkins, Evamarie
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 2070
• a: 17.1148 ± 0.0008 Å
• b: 9.3002 ± 0.0004 Å
• c: 32.6894 ± 0.0015 Å
• α: 90°
• β: 103.543 ± 0.001°
• γ: 90°
• Cell volume: 5058.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No