Information card for entry 2229849

Structure parameters

• Chemical name: <i>cyclo</i>-Tri-μ-oxido-tris{[(η^5^,η^5^)-1,2-bis(cyclopentadienyl)-1,1,2,2-tetramethyldisilane]zirconium(IV)}
• Formula: C42 H60 O3 Si6 Zr3
• Calculated formula: C42 H60 O3 Si6 Zr3
• SMILES: [cH]12[cH]3[cH]4[c]56[cH]1[Zr]1789%102346([c]2([cH]9[cH]8[cH]7[cH]12)[Si](C)(C)[Si]5(C)C)O[Zr]123456789([cH]%11[cH]4[c]3([cH]2[cH]1%11)[Si](C)(C)[Si]([c]16[cH]5[cH]9[cH]8[cH]71)(C)C)O[Zr]123456789([cH]%11[c]1([cH]2[cH]3[cH]4%11)[Si](C)(C)[Si]([c]18[cH]7[cH]6[cH]5[cH]91)(C)C)O%10
• Title of publication: <i>cyclo</i>-Tri-μ-oxido-tris{[(η^5^,η^5^)-1,2-bis(cyclopentadienyl)-1,1,2,2-tetramethyldisilane]zirconium(IV)}: a trimeric disila-bridged oxidozirconocene
• Authors of publication: Arnold, Thomas; Braunschweig, Holger; Gruss, Katrin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m391
• a: 8.5399 ± 0.0007 Å
• b: 26.667 ± 0.002 Å
• c: 20.9072 ± 0.0018 Å
• α: 90°
• β: 95.783 ± 0.001°
• γ: 90°
• Cell volume: 4737 ± 0.7 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes