Information card for entry 7063094

Structure parameters

• Formula: C50 H40 O4 P4 W
• Calculated formula: C50 H40 O4 P4 W
• SMILES: [W]1([P@@]2(P3C(=C([C@@]2(P2[P@@]1(C(=C([C@@]32c1ccccc1)c1ccccc1)c1ccccc1)CC)c1ccccc1)c1ccccc1)c1ccccc1)CC)(C#[O])(C#[O])(C#[O])C#[O].[W]1([P@]2(P3C(=C([C@]2(P2[P@]1(C(=C([C@]32c1ccccc1)c1ccccc1)c1ccccc1)CC)c1ccccc1)c1ccccc1)c1ccccc1)CC)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis of P,P-bidentate caged phosphines via tungsten pentacarbonyl-promoted cycloaddition reactions of 1-alkyl-1,2-diphospholes
• Authors of publication: Zagidullin, Almaz A.; Ganushevich, Yulia S.; Korchagin, Denis V.; Lönnecke, Peter; Hey-Hawkins, Evamarie; Miluykov, Vasili A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 15
• Pages of publication: 6848 - 6856
• a: 11.1996 ± 0.0001 Å
• b: 12.577 ± 0.0002 Å
• c: 17.0315 ± 0.0002 Å
• α: 96.854 ± 0.001°
• β: 105.569 ± 0.001°
• γ: 108.354 ± 0.001°
• Cell volume: 2138.21 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No