Information card for entry 4037972

Structure parameters

• Formula: C32 H51 Cl2 O3 P Ru
• Calculated formula: C32 H51 Cl2 O3 P Ru
• SMILES: [P]12(C(=C[c]34[cH]5[cH]6[cH]7[cH]8[cH]3[Ru]145678(Cl)Cl)C)C(=C\C(C)(C)C)/c1c2c(cc(c1)C(C)(C)C)C(C)(C)C.CO.CO.CO
• 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: 12.2693 ± 0.0006 Å
• b: 14.6797 ± 0.0007 Å
• c: 18.2478 ± 0.0009 Å
• α: 90°
• β: 94.529 ± 0.002°
• γ: 90°
• Cell volume: 3276.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No