Information card for entry 4037967

Structure parameters

• Formula: C29 H39 O P
• Calculated formula: C29 H39 O P
• SMILES: P1(/C(=C\C(C)(C)C)c2c1c(C(C)(C)C)cc(C(C)(C)C)c2)/C=C\c1ccc(OC)cc1
• 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: 11.417 ± 0.0004 Å
• b: 18.186 ± 0.0006 Å
• c: 12.9321 ± 0.0004 Å
• α: 90°
• β: 107.046 ± 0.002°
• γ: 90°
• Cell volume: 2567.13 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1259
• 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: No