Information card for entry 4037965

Structure parameters

• Formula: C31 H37 O5 P W
• Calculated formula: C31 H37 O5 P W
• SMILES: [PH]1(/C(=C\C23CC4CC(C2)CC(C3)C4)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: 12.2859 ± 0.0005 Å
• b: 14.0636 ± 0.0006 Å
• c: 17.5304 ± 0.0007 Å
• α: 90°
• β: 101.191 ± 0.001°
• γ: 90°
• Cell volume: 2971.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No