Information card for entry 4076750

Structure parameters

• Formula: C68 H92 Mo2 O18 S2 Zr2
• Calculated formula: C68 H92 Mo2 O18 S2 Zr2
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]16789%102345(OC2=[O][Mo]([S](C2)CC2=[O][Zr]345%11%12%13%14%15(O2)([c]2([c]3([c]4([c]5([c]%112C)C)C)C)CC)([c]2([c]%15([c]%14([c]%13([c]%122C)C)C)C)CC)OC2=[O][Mo]([S](C2)CC(=[O]9)O%10)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O])[c]2([c]1([c]6([c]7([c]82C)C)C)C)CC)C)CC)C)C.O1CCCC1.O1CCCC1
• 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: 9.8376 ± 0.0014 Å
• b: 11.131 ± 0.0016 Å
• c: 17.628 ± 0.003 Å
• α: 99.365 ± 0.002°
• β: 106.104 ± 0.002°
• γ: 98.287 ± 0.002°
• Cell volume: 1793 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No