Information card for entry 4037974

Structure parameters

• Formula: C30 H39 Cl2 Cu F3 O3 P S
• Calculated formula: C30 H39 Cl2 Cu F3 O3 P S
• 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: 10.7538 ± 0.0005 Å
• b: 12.6165 ± 0.0006 Å
• c: 14.2361 ± 0.0007 Å
• α: 64.557 ± 0.002°
• β: 71.226 ± 0.002°
• γ: 85.048 ± 0.002°
• Cell volume: 1648.31 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0985
• 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