Information card for entry 4037969

Structure parameters

• Formula: C35 H45 P
• Calculated formula: C35 H45 P
• SMILES: P1(C(=C\C23CC4CC(C3)CC(C2)C4)/c2c1c(cc(c2)C(C)(C)C)C(C)(C)C)C(=C\c1ccccc1)/C
• 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: 10.921 ± 0.002 Å
• b: 11.391 ± 0.002 Å
• c: 13.516 ± 0.003 Å
• α: 68.762 ± 0.007°
• β: 77.919 ± 0.007°
• γ: 67.038 ± 0.007°
• Cell volume: 1438.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No