Information card for entry 2220053

Structure parameters

• Chemical name: Pentacarbonyl-2κ^5^C-chlorido-1κCl-bis[1(η^5^)-cyclopentadienyl](μ- α-oxidobenzylidene-1:2κ^2^<i>O</i>:<i>C</i>)titaniumtungsten
• Formula: C22 H15 Cl O6 Ti W
• Calculated formula: C22 H15 Cl O6 Ti W
• SMILES: [W](C(=[O][Ti]12345678(Cl)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Pentacarbonyl-2κ^5^<i>C</i>-chlorido-1κ<i>Cl</i>-bis[1(η^5^)-cyclopentadienyl](μ-α-oxidobenzylidene-1:2κ^2^<i>O</i>:<i>C</i>)titanium(IV)tungsten(0)
• Authors of publication: Esterhuysen, Catharine; Nel, I. B. Jacques; Esterhuysen, Matthias W.; Cronje, Stephanie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1534
• a: 8.553 ± 0.001 Å
• b: 12.268 ± 0.001 Å
• c: 20.789 ± 0.003 Å
• α: 90°
• β: 95.903 ± 0.001°
• γ: 90°
• Cell volume: 2169.8 ± 0.4 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: 0.0337
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes