Information card for entry 2220674

Structure parameters

• Chemical name: Pentacarbonyl-2κ^5^C-chlorido-1κCl-bis[1(η^5^)-cyclopentadienyl](μ-1- oxidoethylene-1:2κ^2^O:C)chromiumzirconium
• Formula: C17 H13 Cl Cr O6 Zr
• Calculated formula: C17 H13 Cl Cr O6 Zr
• SMILES: [Zr]12345678(Cl)([O]=C([Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Pentacarbonyl-2κ^5^<i>C</i>-chlorido-1κ<i>Cl</i>-bis[1(η^5^)-cyclopentadienyl](μ-1-oxidoethylene-1:2κ^2^<i>O</i>:<i>C</i>)chromium(0)zirconium(IV)
• Authors of publication: Esterhuysen, Catharine; Retief, Lizette; Kruger, Gert J.; Cronje, Stephanie; Raubenheimer, Helgard G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m125
• a: 12.7395 ± 0.0007 Å
• b: 12.1117 ± 0.0006 Å
• c: 12.7859 ± 0.0007 Å
• α: 90°
• β: 100.826 ± 0.005°
• γ: 90°
• Cell volume: 1937.71 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes