Information card for entry 4068670

Structure parameters

• Chemical name: pentacarbonyl(4-bis(trimethylsilyl)methyl-2,5-diphenyl- 1,3,4-oxazaphosphol-2-ene
• Formula: C26 H30 N O6 P Si2 W
• Calculated formula: C26 H30 N O6 P Si2 W
• SMILES: [W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])[P]1(C(c2ccccc2)OC(=N1)c1ccccc1)C([Si](C)(C)C)[Si](C)(C)C
• Title of publication: First Brønsted Acid-Induced Ring Expansion of an Oxaphosphirane Complex: A Combined Experimental and DFT Study
• Authors of publication: Helten, Holger; Pérez, Janaina Marinas; Daniels, Jörg; Streubel, Rainer
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1221
• a: 15.3301 ± 0.0005 Å
• b: 11.3528 ± 0.0002 Å
• c: 17.62 ± 0.0005 Å
• α: 90°
• β: 109.483 ± 0.001°
• γ: 90°
• Cell volume: 2890.99 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No