Information card for entry 4037964

Structure parameters

• Formula: C25 H31 O5 P W
• Calculated formula: C25 H31 O5 P W
• SMILES: [P@@H]1(/C(=C\C(C)(C)C)c2cc(cc(c12)C(C)(C)C)C(C)(C)C)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Aspects of phosphaallene chemistry - heat induced formation of 1,2-dihydrophosphetes by intramolecular nucleophilic aromatic substitution and photochemical generation of tricyclic phosphiranes.
• Authors of publication: Tendyck, Jonas C.; Klöcker, Hans; Schürmann, Lina; Würthwein, Ernst-Ulrich; Hepp, Alexander; Layh, Marcus; Uhl, Werner
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.8256 ± 0.0014 Å
• b: 12.8053 ± 0.0016 Å
• c: 19.32 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2678.2 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No